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ZINC00934481 (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methyl

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摘 要:ZINC00934481 (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-,pyridin-2-ylpyrrolidine-2,3-dione,Canonical SMILES: CC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)C3=CC=CC=N3)C4=CC(=CC=C4)Cl)O,Isomeric SMILES: CC1=CC=C(C=C1)C(=C2[C@@H](N(C(=O)C2=O)
[Synonyms]
ZINC00934481
[Structure]
ZINC00934481 (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methyl

[ Properties Computed from Structure]
Molecular Weight404.84568 [g/mol]
Molecular FormulaC23H17ClN2O3
XLogP5.1
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count3
Exact Mass404.09277
MonoIsotopic Mass404.09277
Topological Polar Surface Area70.5
Heavy Atom Count29
Formal Charge0
Complexity671
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5S)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-
pyridin-2-ylpyrrolidine-2,3-dione
Canonical SMILES: CC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)C3=CC=CC=N3)C4=CC(=CC=C4)Cl)O
Isomeric SMILES: CC1=CC=C(C=C1)C(=C2[C@@H](N(C(=O)C2=O)C3=CC=CC=N3)C4=CC(=CC=C4)Cl)O
InChI: InChI=1/C23H17ClN2O3/c1-14-8-10-15(11-9-14)21(27)19-20(16-5-4-6-17(24)
13-16)26(23(29)22(19)28)18-7-2-3-12-25-18/h2-13,20,27H,1H3/t20-/m0/s1

 
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