4-benzoyl-3-hydroxy-1-(2-phenylethyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 193190
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)C(C)C)CCc1ccccc1)O)C(=O)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)C1C(=C(C(=O)N1CCc1ccccc1)O)C(=O)c1ccccc1)C
• InChI: InChI=1S/C28H27NO3/c1-19(2)21-13-15-22(16-14-21)25-24(26(30)23-11-7-4-8-12-23)27(31)28(32)29(25)18-17-20-9-5-3-6-10-20/h3-16,19,25,31H,17-18H2,1-2H3
• InChIKey: SRCXWQQPKIWNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-3-hydroxy-1-(2-phenylethyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-benzoyl-3-hydroxy-5-(4-isopropylphenyl)-1-(2-phenylethyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164249100
• PubChem CID: 16398027

CALCULATED PROPERTIES

• Acid pKa: 7.2107964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.502447
• LogD (pH = 7.4): 5.1051593
• Log P: 5.5108166
• Molar Refractivity: 127.7188 cm^3
• Polarizability: 48.7801 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds