3-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1-methyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192079
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)C)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H19NO5/c1-21-17(12-4-8-14(25-2)9-5-12)16(19(23)20(21)24)18(22)13-6-10-15(26-3)11-7-13/h4-11,17,23H,1-3H3
• InChIKey: VWFXPEAKVPRGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247989
• PubChem CID: 5918446

CALCULATED PROPERTIES

• Acid pKa: 6.7610884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9141594
• LogD (pH = 7.4): 1.2091907
• Log P: 1.9373306
• Molar Refractivity: 97.0868 cm^3
• Polarizability: 36.92464 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds