4-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(4-hydroxyphenyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 190079
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)c1ccc(cc1)O)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1OC)C1N(c2ccc(cc2)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C20H19NO6/c1-11(22)17-18(12-4-9-15(26-2)16(10-12)27-3)21(20(25)19(17)24)13-5-7-14(23)8-6-13/h4-10,18,23-24H,1-3H3
• InChIKey: XCMBISBNNFMGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(4-hydroxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(4-hydroxyphenyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164245989
• PubChem CID: 3124173

CALCULATED PROPERTIES

• Acid pKa: 4.274613
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6185996
• LogD (pH = 7.4): -1.1256369
• Log P: 1.8671103
• Molar Refractivity: 98.5793 cm^3
• Polarizability: 37.56377 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds