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ZINC00252110 (5S)-4-(hydroxy-phenylmethylidene)-5-(4-methylphenyl)-1-p

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摘 要:ZINC00252110 (5S)-4-(hydroxy-phenylmethylidene)-5-(4-methylphenyl)-1-prop-2-,enylpyrrolidine-2,3-dione,Canonical SMILES: CC1=CC=C(C=C1)C2C(=C(C3=CC=CC=C3)O)C(=O)C(=O)N2CC=C,Isomeric SMILES: CC1=CC=C(C=C1)[C@H]2C(=C(C3=CC=CC=C3)O)C(=O)C(=O)N2CC=C,InCh
[Synonyms]
ZINC00252110
[Structure]
ZINC00252110 (5S)-4-(hydroxy-phenylmethylidene)-5-(4-methylphenyl)-1-p

[ Properties Computed from Structure]
Molecular Weight333.38046 [g/mol]
Molecular FormulaC21H19NO3
XLogP4
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count3
Exact Mass333.136493
MonoIsotopic Mass333.136493
Topological Polar Surface Area57.6
Heavy Atom Count25
Formal Charge0
Complexity566
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)-4-(hydroxy-phenylmethylidene)-5-(4-methylphenyl)-1-prop-2-
enylpyrrolidine-2,3-dione
Canonical SMILES: CC1=CC=C(C=C1)C2C(=C(C3=CC=CC=C3)O)C(=O)C(=O)N2CC=C
Isomeric SMILES: CC1=CC=C(C=C1)[C@H]2C(=C(C3=CC=CC=C3)O)C(=O)C(=O)N2CC=C
InChI: InChI=1/C21H19NO3/c1-3-13-22-18(15-11-9-14(2)10-12-15)17(20(24)21(22)25)
19(23)16-7-5-4-6-8-16/h3-12,18,23H,1,13H2,2H3/t18-/m0/s1

 
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