4-benzoyl-3-hydroxy-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191866
• Molecular Formular: C24H20N2O4
• Molecular Mass: 400.4266
• Monoisotopic Mass: 400.14230713
• SMILES: C1(=C(C(=O)N(C1c1c(OC)cccc1)Cc1cnccc1)O)C(=O)c1ccccc1
• Canonical SMILES: COc1ccccc1C1C(=C(C(=O)N1Cc1cccnc1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C24H20N2O4/c1-30-19-12-6-5-11-18(19)21-20(22(27)17-9-3-2-4-10-17)23(28)24(29)26(21)15-16-8-7-13-25-14-16/h2-14,21,28H,15H2,1H3
• InChIKey: LCHZXOAUQVGWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-3-hydroxy-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-benzoyl-3-hydroxy-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164247776
• PubChem CID: 5728093

CALCULATED PROPERTIES

• Acid pKa: 6.7294364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5016975
• LogD (pH = 7.4): 1.8390981
• Log P: 2.4991097
• Molar Refractivity: 113.0793 cm^3
• Polarizability: 43.08636 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds