CAS RN: 102416-49-9
CAS Name: 2-(2,5-dimethylphenoxy)-2-methylpropanoic acid ethyl ester
OPENEYE Name: ethyl 2-(2,5-dimethylphenoxy)-2-methyl-propanoate
IUPAC Name: ethyl 2-(2,5-dimethylphenoxy)-2-methylpropanoate
SYSTEMATIC NAME: ethyl 2-(2,5-dimethylphenoxy)-2-methyl-propanoate
MOLECULAR FORMULA: C14H20O3
MOLECULAR WEIGHT: 236.3068
SMILES: CCOC(=O)C(C)(C)OC1=C(C=CC(=C1)C)C
Structure:
CAS RN: 102047-01-8
CAS Name: 2-[4-(bromomethyl)phenyl]-2-oxoacetate
OPENEYE Name: 2-[4-(bromomethyl)phenyl]-2-oxo-acetate
IUPAC Name: 2-[4-(bromomethyl)phenyl]-2-oxoacetate
SYSTEMATIC NAME: 2-[4-(bromomethyl)phenyl]-2-oxidanylidene-ethanoate
MOLECULAR FORMULA: C9H6BrO3-
MOLECULAR WEIGHT: 242.04614
SMILES: C1=CC(=CC=C1CBr)C(=O)C(=O)[O-]
Structure:
CAS RN: 101751-95-5
CAS Name: 3-ethyl-3-(4-phenyl-1-piperazinyl)-2-pentanamine
OPENEYE Name: 3-ethyl-3-(4-phenylpiperazin-1-yl)pentan-2-amine
IUPAC Name: 3-ethyl-3-(4-phenylpiperazin-1-yl)pentan-2-amine
SYSTEMATIC NAME: 3-ethyl-3-(4-phenylpiperazin-1-yl)pentan-2-amine
MOLECULAR FORMULA: C17H29N3
MOLECULAR WEIGHT: 275.43226
SMILES: CCC(CC)(C(C)N)N1CCN(CC1)C2=CC=CC=C2
Structure:
CAS RN: 101705-41-3
CAS Name: 6-(5-azido-5,8,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2-naphthalenecarboxylic acid
OPENEYE Name: 6-(1-azido-1,4,4-trimethyl-tetralin-6-yl)naphthalene-2-carboxylic acid
IUPAC Name: 6-(5-azido-5,8,8-trimethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid
SYSTEMATIC NAME: 6-(5-azido-5,8,8-trimethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid
MOLECULAR FORMULA: C24H23N3O2
MOLECULAR WEIGHT: 385.45832
SMILES: CC1(CCC(C2=C1C=C(C=C2)C3=CC4=C(C=C3)C=C(C=C4)C(=O)O)(C)N=[N+]=[N-])C
Structure:
CAS RN: 101705-40-2
CAS Name: 6-(5-azido-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)-2-naphthalenecarboxylic acid
OPENEYE Name: 6-(1-azido-4,4-dimethyl-tetralin-6-yl)naphthalene-2-carboxylic acid
IUPAC Name: 6-(5-azido-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)naphthalene-2-carboxylic acid
SYSTEMATIC NAME: 6-(5-azido-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)naphthalene-2-carboxylic acid
MOLECULAR FORMULA: C23H21N3O2
MOLECULAR WEIGHT: 371.43174
SMILES: CC1(CCC(C2=C1C=C(C=C2)C3=CC4=C(C=C3)C=C(C=C4)C(=O)O)N=[N+]=[N-])C
Structure:
CAS RN: 101697-28-3
CAS Name: 2-[5-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]-1,1,1,3,3,3-hexafluoro-2-propanol
OPENEYE Name: 2-[5-tert-butyl-2-iodo-3-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
IUPAC Name: 2-[5-tert-butyl-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-iodophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SYSTEMATIC NAME: 2-[5-tert-butyl-3-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]-2-iodanyl-phenyl]-1,1,1,3,3,3-hexakis(fluoranyl)propan-2-ol
MOLECULAR FORMULA: C16H13F12IO2
MOLECULAR WEIGHT: 592.158528
SMILES: CC(C)(C)C1=CC(=C(C(=C1)C(C(F)(F)F)(C(F)(F)F)O)I)C(C(F)(F)F)(C(F)(F)F)O
Structure:
CAS RN: 101554-56-7
CAS Name: 1-methyl-5-(methyldisulfanyl)tetrazole
OPENEYE Name: 1-methyl-5-(methyldisulfanyl)tetrazole
IUPAC Name: 1-methyl-5-(methyldisulfanyl)tetrazole
SYSTEMATIC NAME: 1-methyl-5-(methyldisulfanyl)-1,2,3,4-tetrazole
MOLECULAR FORMULA: C3H6N4S2
MOLECULAR WEIGHT: 162.23654
SMILES: CN1C(=NN=N1)SSC
Structure:
CAS RN: 101373-23-3
CAS Name: 16-iodo-3-methylhexadecanoic acid
OPENEYE Name: 16-iodo-3-methyl-hexadecanoic acid
IUPAC Name: 16-iodo-3-methylhexadecanoic acid
SYSTEMATIC NAME: 16-iodanyl-3-methyl-hexadecanoic acid
MOLECULAR FORMULA: C17H33IO2
MOLECULAR WEIGHT: 396.34719
SMILES: CC(CCCCCCCCCCCCCI)CC(=O)O
Structure:
CAS RN: 101411-53-4
CAS Name: 4-(2,3-dichlorophenyl)-2-(2-hydroxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester
OPENEYE Name: O3-ethyl O5-methyl 4-(2,3-dichlorophenyl)-2-(2-hydroxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Name: 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2-(2-hydroxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SYSTEMATIC NAME: O3-ethyl O5-methyl 4-[2,3-bis(chloranyl)phenyl]-2-(2-hydroxyethyloxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
MOLECULAR FORMULA: C20H23Cl2NO6
MOLECULAR WEIGHT: 444.30572
SMILES: CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)COCCO
Structure:
CAS RN: 101376-27-6
CAS Name: 3-(phenylmethoxymethyl)morpholine
OPENEYE Name: 3-(benzyloxymethyl)morpholine
IUPAC Name: 3-(phenylmethoxymethyl)morpholine
SYSTEMATIC NAME: 3-(phenylmethoxymethyl)morpholine
MOLECULAR FORMULA: C12H17NO2
MOLECULAR WEIGHT: 207.26888
SMILES: C1COCC(N1)COCC2=CC=CC=C2
Structure:
CAS RN: 100858-16-0
CAS Name: 18-[2-amino-3-(2,3-dihydroxyphenyl)-1-oxopropyl]-17,18,19-trihydroxypentatriacontane-16,20-dione
OPENEYE Name: 18-[2-amino-3-(2,3-dihydroxyphenyl)propanoyl]-17,18,19-trihydroxy-pentatriacontane-16,20-dione
IUPAC Name: 18-[2-amino-3-(2,3-dihydroxyphenyl)propanoyl]-17,18,19-trihydroxypentatriacontane-16,20-dione
SYSTEMATIC NAME: 18-[2-azanyl-3-[2,3-bis(oxidanyl)phenyl]propanoyl]-17,18,19-tris(oxidanyl)pentatriacontane-16,20-dione
MOLECULAR FORMULA: C44H77NO8
MOLECULAR WEIGHT: 748.08408
SMILES: CCCCCCCCCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCCCCCCCCC)O)(C(=O)C(CC1=C(C(=CC=C1)O)O)N)O)O
Structure:
CAS RN: 100783-34-4
CAS Name: 7-(diphenylmethylene)-3-bicyclo[2.2.1]heptanol
OPENEYE Name: 7-benzhydrylidenenorbornan-2-ol
IUPAC Name: 7-benzhydrylidenebicyclo[2.2.1]heptan-3-ol
SYSTEMATIC NAME: 7-(diphenylmethylidene)bicyclo[2.2.1]heptan-3-ol
MOLECULAR FORMULA: C20H20O
MOLECULAR WEIGHT: 276.3722
SMILES: C1CC2C(CC1C2=C(C3=CC=CC=C3)C4=CC=CC=C4)O
Structure:
CAS RN: 7426-07-5
CAS Name: 2,3,4,5-tetrachloro-6-hydroxy-N-phenylbenzamide
OPENEYE Name: 2,3,4,5-tetrachloro-6-hydroxy-N-phenyl-benzamide
IUPAC Name: 2,3,4,5-tetrachloro-6-hydroxy-N-phenylbenzamide
SYSTEMATIC NAME: 2,3,4,5-tetrakis(chloranyl)-6-oxidanyl-N-phenyl-benzamide
MOLECULAR FORMULA: C13H7Cl4NO2
MOLECULAR WEIGHT: 351.01218
SMILES: C1=CC=C(C=C1)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)O
Structure:
CAS RN: 100743-65-5
CAS Name: [4-[(3,5-dibromo-2-pyridinyl)azo]-2-propylphenyl]-ethylsulfamic acid
OPENEYE Name: [4-[(3,5-dibromo-2-pyridyl)azo]-2-propyl-phenyl]-ethyl-sulfamic acid
IUPAC Name: [4-[(3,5-dibromopyridin-2-yl)diazenyl]-2-propylphenyl]-ethylsulfamic acid
SYSTEMATIC NAME: [4-[[3,5-bis(bromanyl)pyridin-2-yl]diazenyl]-2-propyl-phenyl]-ethyl-sulfamic acid
MOLECULAR FORMULA: C16H18Br2N4O3S
MOLECULAR WEIGHT: 506.21212
SMILES: CCCC1=C(C=CC(=C1)N=NC2=C(C=C(C=N2)Br)Br)N(CC)S(=O)(=O)O
Structure:
CAS RN: 100432-06-2
CAS Name: 1-aminoprop-2-enylphosphonic acid
OPENEYE Name: 1-aminoallylphosphonic acid
IUPAC Name: 1-aminoprop-2-enylphosphonic acid
SYSTEMATIC NAME: 1-azanylprop-2-enylphosphonic acid
MOLECULAR FORMULA: C3H8NO3P
MOLECULAR WEIGHT: 137.074281
SMILES: C=CC(N)P(=O)(O)O
Structure:
CAS RN: 100376-62-3
CAS Name: 2-amino-2-(4-chlorophenyl)ethanesulfonic acid
OPENEYE Name: 2-amino-2-(4-chlorophenyl)ethanesulfonic acid
IUPAC Name: 2-amino-2-(4-chlorophenyl)ethanesulfonic acid
SYSTEMATIC NAME: 2-azanyl-2-(4-chlorophenyl)ethanesulfonic acid
MOLECULAR FORMULA: C8H10ClNO3S
MOLECULAR WEIGHT: 235.6879
SMILES: C1=CC(=CC=C1C(CS(=O)(=O)O)N)Cl
Structure:
CAS RN: 99908-88-0
CAS Name: 6-(3,4-dichlorophenoxy)-3-(ethylthio)-2-pyridinecarbonitrile
OPENEYE Name: 6-(3,4-dichlorophenoxy)-3-ethylsulfanyl-pyridine-2-carbonitrile
IUPAC Name: 6-(3,4-dichlorophenoxy)-3-ethylsulfanylpyridine-2-carbonitrile
SYSTEMATIC NAME: 6-[3,4-bis(chloranyl)phenoxy]-3-ethylsulfanyl-pyridine-2-carbonitrile
MOLECULAR FORMULA: C14H10Cl2N2OS
MOLECULAR WEIGHT: 325.213
SMILES: CCSC1=C(N=C(C=C1)OC2=CC(=C(C=C2)Cl)Cl)C#N
Structure:
CAS RN: 140465-14-1
CAS Name: 4,5-diaminopentanoic acid
OPENEYE Name: 4,5-diaminopentanoic acid
IUPAC Name: 4,5-diaminopentanoic acid
SYSTEMATIC NAME: 4,5-bis(azanyl)pentanoic acid
MOLECULAR FORMULA: C5H12N2O2
MOLECULAR WEIGHT: 132.16098
SMILES: C(CC(=O)O)C(CN)N
Structure:
CAS RN: 6634-07-7
CAS Name: 1,3,3-trimethyl-4-phenyl-2,6-dihydropyridine
OPENEYE Name: 1,3,3-trimethyl-4-phenyl-2,6-dihydropyridine
IUPAC Name: 1,3,3-trimethyl-4-phenyl-2,6-dihydropyridine
SYSTEMATIC NAME: 1,3,3-trimethyl-4-phenyl-2,6-dihydropyridine
MOLECULAR FORMULA: C14H19N
MOLECULAR WEIGHT: 201.30736
SMILES: CC1(CN(CC=C1C2=CC=CC=C2)C)C
Structure:
CAS RN: 99156-44-2
CAS Name: 1,3,3-trimethyl-4-phenyl-2,6-dihydropyridine
OPENEYE Name: 1,3,3-trimethyl-4-phenyl-2,6-dihydropyridine
IUPAC Name: 1,3,3-trimethyl-4-phenyl-2,6-dihydropyridine
SYSTEMATIC NAME: 1,3,3-trimethyl-4-phenyl-2,6-dihydropyridine
MOLECULAR FORMULA: C14H19N
MOLECULAR WEIGHT: 201.30736
SMILES: CC1(CN(CC=C1C2=CC=CC=C2)C)C
Structure:
CAS RN: 98736-95-9
CAS Name: 5-ethynyl-1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
OPENEYE Name: 5-ethynyl-1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
IUPAC Name: 5-ethynyl-1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
SYSTEMATIC NAME: 5-ethynyl-1-[3-(hydroxymethyl)-4-oxidanyl-cyclopentyl]pyrimidine-2,4-dione
MOLECULAR FORMULA: C12H14N2O4
MOLECULAR WEIGHT: 250.25056
SMILES: C#CC1=CN(C(=O)NC1=O)C2CC(C(C2)O)CO
Structure:
CAS RN: 98736-93-7
CAS Name: 5-ethyl-1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
OPENEYE Name: 5-ethyl-1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
IUPAC Name: 5-ethyl-1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
SYSTEMATIC NAME: 5-ethyl-1-[3-(hydroxymethyl)-4-oxidanyl-cyclopentyl]pyrimidine-2,4-dione
MOLECULAR FORMULA: C12H18N2O4
MOLECULAR WEIGHT: 254.28232
SMILES: CCC1=CN(C(=O)NC1=O)C2CC(C(C2)O)CO
Structure:
CAS RN: 98033-27-3
CAS Name: N-(2-hydroxyethyl)nitrous amide
OPENEYE Name: N-(2-hydroxyethyl)nitrous amide
IUPAC Name: N-(2-hydroxyethyl)nitrous amide
SYSTEMATIC NAME: N-(2-hydroxyethyl)nitrous amide
MOLECULAR FORMULA: C2H6N2O2
MOLECULAR WEIGHT: 90.08124
SMILES: C(CO)NN=O
Structure:
CAS RN: 97807-23-3
CAS Name: N-[1-(4-iodophenyl)ethyl]-1-methyl-4H-pyridine-3-carboxamide
OPENEYE Name: N-[1-(4-iodophenyl)ethyl]-1-methyl-4H-pyridine-3-carboxamide
IUPAC Name: N-[1-(4-iodophenyl)ethyl]-1-methyl-4H-pyridine-3-carboxamide
SYSTEMATIC NAME: N-[1-(4-iodophenyl)ethyl]-1-methyl-4H-pyridine-3-carboxamide
MOLECULAR FORMULA: C15H17IN2O
MOLECULAR WEIGHT: 368.21275
SMILES: CC(C1=CC=C(C=C1)I)NC(=O)C2=CN(C=CC2)C
Structure:
CAS RN: 5429-04-9
CAS Name: 4-(4-azidophenyl)-1-tert-butyl-3,5,8-trioxabicyclo[2.2.2]octane
OPENEYE Name: 4-(4-azidophenyl)-1-tert-butyl-3,5,8-trioxabicyclo[2.2.2]octane
IUPAC Name: 4-(4-azidophenyl)-1-tert-butyl-3,5,8-trioxabicyclo[2.2.2]octane
SYSTEMATIC NAME: 4-(4-azidophenyl)-1-tert-butyl-3,5,8-trioxabicyclo[2.2.2]octane
MOLECULAR FORMULA: C15H19N3O3
MOLECULAR WEIGHT: 289.32966
SMILES: CC(C)(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)N=[N+]=[N-]
Structure:
CAS RN: 97613-67-7
CAS Name: 3-hydroxy-1,2,2,3-tetramethyl-1-cyclopentanecarboxylic acid
OPENEYE Name: 3-hydroxy-1,2,2,3-tetramethyl-cyclopentanecarboxylic acid
IUPAC Name: 3-hydroxy-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
SYSTEMATIC NAME: 1,2,2,3-tetramethyl-3-oxidanyl-cyclopentane-1-carboxylic acid
MOLECULAR FORMULA: C10H18O3
MOLECULAR WEIGHT: 186.24812
SMILES: CC1(C(CCC1(C)O)(C)C(=O)O)C
Structure:
CAS RN: 97508-29-7
CAS Name: N-butan-2-ylcarbamic acid (3-tert-butylphenyl) ester
OPENEYE Name: (3-tert-butylphenyl) N-sec-butylcarbamate
IUPAC Name: (3-tert-butylphenyl) N-butan-2-ylcarbamate
SYSTEMATIC NAME: (3-tert-butylphenyl) N-butan-2-ylcarbamate
MOLECULAR FORMULA: C15H23NO2
MOLECULAR WEIGHT: 249.34862
SMILES: CCC(C)NC(=O)OC1=CC=CC(=C1)C(C)(C)C
Structure:
CAS RN: 96848-60-1
CAS Name: 4-(methyldisulfanyl)pyridine
OPENEYE Name: 4-(methyldisulfanyl)pyridine
IUPAC Name: 4-(methyldisulfanyl)pyridine
SYSTEMATIC NAME: 4-(methyldisulfanyl)pyridine
MOLECULAR FORMULA: C6H7NS2
MOLECULAR WEIGHT: 157.25648
SMILES: CSSC1=CC=NC=C1
Structure:
CAS RN: 96826-17-4
CAS Name: 3-fluoro-4-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dimethylbutan-2-yl]phenol
OPENEYE Name: 3-fluoro-4-[2-(2-fluoro-4-hydroxy-phenyl)-1,1,2-trimethyl-propyl]phenol
IUPAC Name: 3-fluoro-4-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dimethylbutan-2-yl]phenol
SYSTEMATIC NAME: 3-fluoranyl-4-[3-(2-fluoranyl-4-oxidanyl-phenyl)-2,3-dimethyl-butan-2-yl]phenol
MOLECULAR FORMULA: C18H20F2O2
MOLECULAR WEIGHT: 306.347006
SMILES: CC(C)(C1=C(C=C(C=C1)O)F)C(C)(C)C2=C(C=C(C=C2)O)F
Structure:
CAS RN: 96806-35-8
CAS Name: 3-(2-chloroethyl)-1-(2-hydroxypropyl)-1-nitrosourea
OPENEYE Name: 3-(2-chloroethyl)-1-(2-hydroxypropyl)-1-nitroso-urea
IUPAC Name: 3-(2-chloroethyl)-1-(2-hydroxypropyl)-1-nitrosourea
SYSTEMATIC NAME: 3-(2-chloroethyl)-1-nitroso-1-(2-oxidanylpropyl)urea
MOLECULAR FORMULA: C6H12ClN3O3
MOLECULAR WEIGHT: 209.63078
SMILES: CC(CN(C(=O)NCCCl)N=O)O
Structure:
CAS RN: 96806-34-7
CAS Name: 3-(2-chloroethyl)-1-(2-hydroxyethyl)-1-nitrosourea
OPENEYE Name: 3-(2-chloroethyl)-1-(2-hydroxyethyl)-1-nitroso-urea
IUPAC Name: 3-(2-chloroethyl)-1-(2-hydroxyethyl)-1-nitrosourea
SYSTEMATIC NAME: 3-(2-chloroethyl)-1-(2-hydroxyethyl)-1-nitroso-urea
MOLECULAR FORMULA: C5H10ClN3O3
MOLECULAR WEIGHT: 195.6042
SMILES: C(CCl)NC(=O)N(CCO)N=O
Structure:
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