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

• ChemBase ID: 191805
• Molecular Formular: C26H21NO4
• Molecular Mass: 411.44924
• Monoisotopic Mass: 411.14705816
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)c1ccc(cc1)OC)O)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)N1C(c2ccccc2)C(=C(C1=O)O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C26H21NO4/c1-31-21-15-13-20(14-16-21)27-24(19-10-6-3-7-11-19)23(25(29)26(27)30)22(28)17-12-18-8-4-2-5-9-18/h2-17,24,29H,1H3/b17-12+
• InChIKey: QXWRWFOLMRDSIK-SFQUDFHCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247715
• PubChem CID: 5776304

CALCULATED PROPERTIES

• Acid pKa: 4.630803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7644665
• LogD (pH = 7.4): 1.9873798
• Log P: 4.687779
• Molar Refractivity: 120.5514 cm^3
• Polarizability: 45.673843 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