3-hydroxy-5-(4-methoxyphenyl)-1-phenyl-4-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192011
• Molecular Formular: C26H21NO4
• Molecular Mass: 411.44924
• Monoisotopic Mass: 411.14705816
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)c1ccccc1)O)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1N(c2ccccc2)C(=O)C(=C1C(=O)/C=C/c1ccccc1)O
• InChI: InChI=1S/C26H21NO4/c1-31-21-15-13-19(14-16-21)24-23(22(28)17-12-18-8-4-2-5-9-18)25(29)26(30)27(24)20-10-6-3-7-11-20/h2-17,24,29H,1H3/b17-12+
• InChIKey: YCTBJIWPGUNBSL-SFQUDFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(4-methoxyphenyl)-1-phenyl-4-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-hydroxy-5-(4-methoxyphenyl)-1-phenyl-4-[(2E)-3-phenylprop-2-enoyl]-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164247921
• PubChem CID: 5729464

CALCULATED PROPERTIES

• Acid pKa: 4.6298404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.763621
• LogD (pH = 7.4): 1.986562
• Log P: 4.687779
• Molar Refractivity: 120.5514 cm^3
• Polarizability: 45.674286 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds