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

• ChemBase ID: 208688
• Molecular Formular: C28H25NO5
• Molecular Mass: 455.5018
• Monoisotopic Mass: 455.17327291
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)c1cc(ccc1)C)O)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C1N(c2cccc(c2)C)C(=O)C(=C1C(=O)/C=C/c1ccccc1)O
• InChI: InChI=1S/C28H25NO5/c1-18-8-7-11-21(16-18)29-26(20-13-15-23(33-2)24(17-20)34-3)25(27(31)28(29)32)22(30)14-12-19-9-5-4-6-10-19/h4-17,26,31H,1-3H3/b14-12+
• InChIKey: GMIGTVLVWSCDQC-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264598
• PubChem CID: 5915303

CALCULATED PROPERTIES

• Acid pKa: 4.582605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0775943
• LogD (pH = 7.4): 2.302487
• Log P: 5.043529
• Molar Refractivity: 132.0558 cm^3
• Polarizability: 49.952446 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds