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

• ChemBase ID: 189844
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: C1(=C(C(=O)N(C1c1c(cc(cc1)OC)OC)Cc1ccccc1)O)C(=O)C
• Canonical SMILES: COc1cc(OC)ccc1C1N(Cc2ccccc2)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C21H21NO5/c1-13(23)18-19(16-10-9-15(26-2)11-17(16)27-3)22(21(25)20(18)24)12-14-7-5-4-6-8-14/h4-11,19,24H,12H2,1-3H3
• InChIKey: ASYQMTCCGSMVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245754
• PubChem CID: 2891138

CALCULATED PROPERTIES

• Acid pKa: 6.9196014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2209737
• LogD (pH = 7.4): 1.6330563
• Log P: 2.2371902
• Molar Refractivity: 101.4334 cm^3
• Polarizability: 38.781734 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds