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

• ChemBase ID: 192284
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)Cc1cnccc1)O)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C1N(Cc2cccnc2)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C19H18N2O4/c1-12(22)16-17(14-5-7-15(25-2)8-6-14)21(19(24)18(16)23)11-13-4-3-9-20-10-13/h3-10,17,23H,11H2,1-2H3
• InChIKey: BCHQLIFQFCPGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248194
• PubChem CID: 3141388

CALCULATED PROPERTIES

• Acid pKa: 6.8012056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0805918
• LogD (pH = 7.4): 0.47310096
• Log P: 1.0849321
• Molar Refractivity: 92.8133 cm^3
• Polarizability: 35.36752 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds