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

• ChemBase ID: 191895
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)c1ccc(cc1)OC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C1=C(O)C(=O)N(C1c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H21NO5/c1-30-19-12-8-17(9-13-19)23(27)21-22(16-6-4-3-5-7-16)26(25(29)24(21)28)18-10-14-20(31-2)15-11-18/h3-15,22,28H,1-2H3
• InChIKey: RSFYKLYMOGJHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247805
• PubChem CID: 16397753

CALCULATED PROPERTIES

• Acid pKa: 4.3397274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.407822
• LogD (pH = 7.4): 0.66156334
• Log P: 3.595289
• Molar Refractivity: 116.8644 cm^3
• Polarizability: 44.649788 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds