CAS RN: 328-93-8
CAS Name: 2,5-bis(trifluoromethyl)aniline
OPENEYE Name: 2,5-bis(trifluoromethyl)aniline
IUPAC Name: 2,5-bis(trifluoromethyl)aniline
SYSTEMATIC NAME: 2,5-bis(trifluoromethyl)aniline
MOLECULAR FORMULA: C8H5F6N
MOLECULAR WEIGHT: 229.122419
SMILES: C1=CC(=C(C=C1C(F)(F)F)N)C(F)(F)F
Structure:
CAS RN: 38942-51-7
CAS Name: 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione
OPENEYE Name: 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione
IUPAC Name: 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione
SYSTEMATIC NAME: 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione
MOLECULAR FORMULA: C9H9N3S
MOLECULAR WEIGHT: 191.25286
SMILES: CN1C(=NNC1=S)C2=CC=CC=C2
Structure:
CAS RN: 96989-50-3
CAS Name: bis(2-pyridinyloxy)methanethione
OPENEYE Name: bis(2-pyridyloxy)methanethione
IUPAC Name: dipyridin-2-yloxymethanethione
SYSTEMATIC NAME: dipyridin-2-yloxymethanethione
MOLECULAR FORMULA: C11H8N2O2S
MOLECULAR WEIGHT: 232.25842
SMILES: C1=CC=NC(=C1)OC(=S)OC2=CC=CC=N2
Structure:
CAS RN: 144878-40-0
CAS Name: (E)-3-(4-ethoxy-3-methoxyphenyl)-2-propenoic acid
OPENEYE Name: (E)-3-(4-ethoxy-3-methoxy-phenyl)prop-2-enoic acid
IUPAC Name: (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
SYSTEMATIC NAME: (E)-3-(4-ethoxy-3-methoxy-phenyl)prop-2-enoic acid
MOLECULAR FORMULA: C12H14O4
MOLECULAR WEIGHT: 222.23716
SMILES: CCOC1=C(C=C(C=C1)/C=C/C(=O)O)OC
Structure:
CAS RN: 182076-49-9
CAS Name: [(2R)-1-(phenylmethyl)-2-pyrrolidinyl]methanol
OPENEYE Name: [(2R)-1-benzylpyrrolidin-2-yl]methanol
IUPAC Name: [(2R)-1-benzylpyrrolidin-2-yl]methanol
SYSTEMATIC NAME: [(2R)-1-(phenylmethyl)pyrrolidin-2-yl]methanol
MOLECULAR FORMULA: C12H17NO
MOLECULAR WEIGHT: 191.26948
SMILES: C1C[C@@H](N(C1)CC2=CC=CC=C2)CO
Structure:
CAS RN: 77729-22-7
CAS Name: 2-(2-nitrophenoxy)acetohydrazide
OPENEYE Name: 2-(2-nitrophenoxy)acetohydrazide
IUPAC Name: 2-(2-nitrophenoxy)acetohydrazide
SYSTEMATIC NAME: 2-(2-nitrophenoxy)ethanehydrazide
MOLECULAR FORMULA: C8H9N3O4
MOLECULAR WEIGHT: 211.17476
SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])OCC(=O)NN
Structure:
CAS RN: 3368-21-6
CAS Name: (E)-3-(4-propan-2-ylphenyl)-2-propenoic acid
OPENEYE Name: (E)-3-(4-isopropylphenyl)prop-2-enoic acid
IUPAC Name: (E)-3-(4-propan-2-ylphenyl)prop-2-enoic acid
SYSTEMATIC NAME: (E)-3-(4-propan-2-ylphenyl)prop-2-enoic acid
MOLECULAR FORMULA: C12H14O2
MOLECULAR WEIGHT: 190.23836
SMILES: CC(C)C1=CC=C(C=C1)/C=C/C(=O)O
Structure:
CAS RN: 108448-77-7
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C10H17NO2S
MOLECULAR WEIGHT: 215.31248
SMILES: CC1([C@H]2CC[C@@]13CS(=O)(=O)N[C@H]3C2)C
Structure:
CAS RN: 439-70-3
CAS Name: (3aS,5R,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
OPENEYE Name: (3aS,5R,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
IUPAC Name: (3aS,5R,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SYSTEMATIC NAME: (3aS,5R,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
MOLECULAR FORMULA: C8H14O5
MOLECULAR WEIGHT: 190.19376
SMILES: CC1(O[C@H]2[C@@H]([C@H](O[C@H]2O1)CO)O)C
Structure:
CAS RN: 35764-59-1
CAS Name: [(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
OPENEYE Name: [(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
IUPAC Name: [(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
SYSTEMATIC NAME: [(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
MOLECULAR FORMULA: C11H14O4
MOLECULAR WEIGHT: 210.22646
SMILES: C1=CC=C(C=C1)C2O[C@H]([C@@H](O2)CO)CO
Structure:
CAS RN: 17952-63-5
CAS Name: (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
OPENEYE Name: (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
IUPAC Name: (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
SYSTEMATIC NAME: (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
MOLECULAR FORMULA: C13H14N2O3
MOLECULAR WEIGHT: 246.26186
SMILES: COC1=CC2=C(C=C1)NC3=C2CCN[C@H]3C(=O)O
Structure:
CAS RN: 228728-23-2
CAS Name: 6-iodo-4-oxo-1H-quinoline-3-carboxylic acid ethyl ester
OPENEYE Name: ethyl 6-iodo-4-oxo-1H-quinoline-3-carboxylate
IUPAC Name: ethyl 6-iodo-4-oxo-1H-quinoline-3-carboxylate
SYSTEMATIC NAME: ethyl 6-iodanyl-4-oxidanylidene-1H-quinoline-3-carboxylate
MOLECULAR FORMULA: C12H10INO3
MOLECULAR WEIGHT: 343.11717
SMILES: CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)I
Structure:
CAS RN: 40332-17-0
CAS Name: 2-(2-methyl-1-benzimidazolyl)acetic acid
OPENEYE Name: 2-(2-methylbenzimidazol-1-yl)acetic acid
IUPAC Name: 2-(2-methylbenzimidazol-1-yl)acetic acid
SYSTEMATIC NAME: 2-(2-methylbenzimidazol-1-yl)ethanoic acid
MOLECULAR FORMULA: C10H10N2O2
MOLECULAR WEIGHT: 190.1986
SMILES: CC1=NC2=CC=CC=C2N1CC(=O)O
Structure:
CAS RN: 70401-32-0
CAS Name: 3-methyl-11-benzo[b][1]benzazepinecarboxamide
OPENEYE Name: 3-methylbenzo[b][1]benzazepine-11-carboxamide
IUPAC Name: 3-methylbenzo[b][1]benzazepine-11-carboxamide
SYSTEMATIC NAME: 3-methylbenzo[b][1]benzazepine-11-carboxamide
MOLECULAR FORMULA: C16H14N2O
MOLECULAR WEIGHT: 250.29516
SMILES: CC1=CC2=C(C=C1)N(C3=CC=CC=C3C=C2)C(=O)N
Structure:
CAS RN: 7103-89-1
CAS Name: 3-methyl-11-benzo[b][1]benzazepinecarboxamide
OPENEYE Name: 3-methylbenzo[b][1]benzazepine-11-carboxamide
IUPAC Name: 3-methylbenzo[b][1]benzazepine-11-carboxamide
SYSTEMATIC NAME: 3-methylbenzo[b][1]benzazepine-11-carboxamide
MOLECULAR FORMULA: C16H14N2O
MOLECULAR WEIGHT: 250.29516
SMILES: CC1=CC2=C(C=C1)N(C3=CC=CC=C3C=C2)C(=O)N
Structure:
CAS RN: 38432-19-8
CAS Name: (2R)-4-phenylspiro[furan-2,3'-isobenzofuran]-1',3-dione
OPENEYE Name: (2R)-4-phenylspiro[furan-2,3'-isobenzofuran]-1',3-dione
IUPAC Name: (3R)-4'-phenylspiro[2-benzofuran-3,2'-furan]-1,3'-dione
SYSTEMATIC NAME: (3R)-4'-phenylspiro[2-benzofuran-3,2'-furan]-1,3'-dione
MOLECULAR FORMULA: C17H10O4
MOLECULAR WEIGHT: 278.2589
SMILES: C1=CC=C(C=C1)C2=CO[C@]3(C2=O)C4=CC=CC=C4C(=O)O3
Structure:
CAS RN: 3843-16-1
CAS Name: (2S)-4-phenylspiro[furan-2,3'-isobenzofuran]-1',3-dione
OPENEYE Name: (2S)-4-phenylspiro[furan-2,3'-isobenzofuran]-1',3-dione
IUPAC Name: (3S)-4'-phenylspiro[2-benzofuran-3,2'-furan]-1,3'-dione
SYSTEMATIC NAME: (3S)-4'-phenylspiro[2-benzofuran-3,2'-furan]-1,3'-dione
MOLECULAR FORMULA: C17H10O4
MOLECULAR WEIGHT: 278.2589
SMILES: C1=CC=C(C=C1)C2=CO[C@@]3(C2=O)C4=CC=CC=C4C(=O)O3
Structure:
CAS RN: 55699-19-9
CAS Name: (2R)-1,2-bis(2-furanyl)-2-hydroxyethanone
OPENEYE Name: (2R)-1,2-bis(2-furyl)-2-hydroxy-ethanone
IUPAC Name: (2R)-1,2-bis(furan-2-yl)-2-hydroxyethanone
SYSTEMATIC NAME: (2R)-1,2-bis(furan-2-yl)-2-oxidanyl-ethanone
MOLECULAR FORMULA: C10H8O4
MOLECULAR WEIGHT: 192.16812
SMILES: C1=COC(=C1)[C@H](C(=O)C2=CC=CO2)O
Structure:
CAS RN: 55699-10-0
CAS Name: (2S)-1,2-bis(2-furanyl)-2-hydroxyethanone
OPENEYE Name: (2S)-1,2-bis(2-furyl)-2-hydroxy-ethanone
IUPAC Name: (2S)-1,2-bis(furan-2-yl)-2-hydroxyethanone
SYSTEMATIC NAME: (2S)-1,2-bis(furan-2-yl)-2-oxidanyl-ethanone
MOLECULAR FORMULA: C10H8O4
MOLECULAR WEIGHT: 192.16812
SMILES: C1=COC(=C1)[C@@H](C(=O)C2=CC=CO2)O
Structure:
CAS RN: 6843-49-8
CAS Name: (5R)-5-methyl-5-phenylimidazolidine-2,4-dione
OPENEYE Name: (5R)-5-methyl-5-phenyl-imidazolidine-2,4-dione
IUPAC Name: (5R)-5-methyl-5-phenylimidazolidine-2,4-dione
SYSTEMATIC NAME: (5R)-5-methyl-5-phenyl-imidazolidine-2,4-dione
MOLECULAR FORMULA: C10H10N2O2
MOLECULAR WEIGHT: 190.1986
SMILES: C[C@]1(C(=O)NC(=O)N1)C2=CC=CC=C2
Structure:
CAS RN: 779-89-5
CAS Name: (E)-3-[3-(trifluoromethyl)phenyl]-2-propenoic acid
OPENEYE Name: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
IUPAC Name: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
SYSTEMATIC NAME: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
MOLECULAR FORMULA: C10H7F3O2
MOLECULAR WEIGHT: 216.15659
SMILES: C1=CC(=CC(=C1)C(F)(F)F)/C=C/C(=O)O
Structure:
CAS RN: 67801-07-4
CAS Name: (E)-3-[3-(trifluoromethyl)phenyl]-2-propenoic acid
OPENEYE Name: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
IUPAC Name: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
SYSTEMATIC NAME: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
MOLECULAR FORMULA: C10H7F3O2
MOLECULAR WEIGHT: 216.15659
SMILES: C1=CC(=CC(=C1)C(F)(F)F)/C=C/C(=O)O
Structure:
CAS RN: 14901-16-7
CAS Name: 1-phenyl-3-(2-thiazolyl)thiourea
OPENEYE Name: 1-phenyl-3-thiazol-2-yl-thiourea
IUPAC Name: 1-phenyl-3-(1,3-thiazol-2-yl)thiourea
SYSTEMATIC NAME: 1-phenyl-3-(1,3-thiazol-2-yl)thiourea
MOLECULAR FORMULA: C10H9N3S2
MOLECULAR WEIGHT: 235.32856
SMILES: C1=CC=C(C=C1)NC(=S)NC2=NC=CS2
Structure:
CAS RN: 46413-67-6
CAS Name: (4S)-4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
OPENEYE Name: (4S)-4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
IUPAC Name: (4S)-4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
SYSTEMATIC NAME: (4S)-5-methyl-2-phenyl-4-(phenylcarbonyl)-4H-pyrazol-3-one
MOLECULAR FORMULA: C17H14N2O2
MOLECULAR WEIGHT: 278.30526
SMILES: CC1=NN(C(=O)[C@@H]1C(=O)C2=CC=CC=C2)C3=CC=CC=C3
Structure:
CAS RN: 46413-40-5
CAS Name: (4R)-4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
OPENEYE Name: (4R)-4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
IUPAC Name: (4R)-4-benzoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
SYSTEMATIC NAME: (4R)-5-methyl-2-phenyl-4-(phenylcarbonyl)-4H-pyrazol-3-one
MOLECULAR FORMULA: C17H14N2O2
MOLECULAR WEIGHT: 278.30526
SMILES: CC1=NN(C(=O)[C@H]1C(=O)C2=CC=CC=C2)C3=CC=CC=C3
Structure:
CAS RN: 120-53-6
CAS Name: 6-ethoxy-3H-1,3-benzothiazole-2-thione
OPENEYE Name: 6-ethoxy-3H-1,3-benzothiazole-2-thione
IUPAC Name: 6-ethoxy-3H-1,3-benzothiazole-2-thione
SYSTEMATIC NAME: 6-ethoxy-3H-1,3-benzothiazole-2-thione
MOLECULAR FORMULA: C9H9NOS2
MOLECULAR WEIGHT: 211.30386
SMILES: CCOC1=CC2=C(C=C1)NC(=S)S2
Structure:
CAS RN: 1919-38-6
CAS Name: (2S)-2-phenoxybutanoic acid
OPENEYE Name: (2S)-2-phenoxybutanoic acid
IUPAC Name: (2S)-2-phenoxybutanoic acid
SYSTEMATIC NAME: (2S)-2-phenoxybutanoic acid
MOLECULAR FORMULA: C10H12O3
MOLECULAR WEIGHT: 180.20048
SMILES: CC[C@@H](C(=O)O)OC1=CC=CC=C1
Structure:
CAS RN: 99212-42-7
CAS Name: (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid ethyl ester
OPENEYE Name: ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
IUPAC Name: ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SYSTEMATIC NAME: ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
MOLECULAR FORMULA: C12H20O2
MOLECULAR WEIGHT: 196.286
SMILES: CCOC(=O)[C@H]1[C@H](C1(C)C)C=C(C)C
Structure:
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