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

• ChemBase ID: 192230
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCc1ccccc1)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCc2ccccc2)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C22H23NO5/c1-14(24)19-20(16-9-10-17(27-2)18(13-16)28-3)23(22(26)21(19)25)12-11-15-7-5-4-6-8-15/h4-10,13,20,25H,11-12H2,1-3H3
• InChIKey: MMMAVAZAVJFBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248140
• PubChem CID: 3126830

CALCULATED PROPERTIES

• Acid pKa: 7.001416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5123754
• LogD (pH = 7.4): 1.9816424
• Log P: 2.5258515
• Molar Refractivity: 106.1884 cm^3
• Polarizability: 40.6235 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds