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

• ChemBase ID: 207934
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)c1ccc(cc1)OC)O)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C1N(c2ccc(cc2)OC)C(=O)C(=C1C(=O)/C=C/c1ccccc1)O
• InChI: InChI=1S/C28H25NO6/c1-33-21-13-11-20(12-14-21)29-26(19-10-16-23(34-2)24(17-19)35-3)25(27(31)28(29)32)22(30)15-9-18-7-5-4-6-8-18/h4-17,26,31H,1-3H3/b15-9+
• InChIKey: YVVDUFULXOLBLJ-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263844
• PubChem CID: 6216551

CALCULATED PROPERTIES

• Acid pKa: 4.448285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2852085
• LogD (pH = 7.4): 1.5221031
• Log P: 4.372436
• Molar Refractivity: 133.4778 cm^3
• Polarizability: 50.70553 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds