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

• ChemBase ID: 192213
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: C1(=C(C(=O)NC1c1cc(c(cc1)OC)OC)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C1=C(O)C(=O)NC1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H19NO6/c1-25-13-7-4-11(5-8-13)18(22)16-17(21-20(24)19(16)23)12-6-9-14(26-2)15(10-12)27-3/h4-10,17,23H,1-3H3,(H,21,24)
• InChIKey: COERLNZQBKEWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248123
• PubChem CID: 16397807

CALCULATED PROPERTIES

• Acid pKa: 6.695153
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5291294
• LogD (pH = 7.4): 0.7736039
• Log P: 1.5559833
• Molar Refractivity: 98.6533 cm^3
• Polarizability: 37.62599 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds