4-acetyl-3-hydroxy-5-(4-methoxyphenyl)-1-methyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191570
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)C)O)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C1N(C)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C14H15NO4/c1-8(16)11-12(15(2)14(18)13(11)17)9-4-6-10(19-3)7-5-9/h4-7,12,17H,1-3H3
• InChIKey: QVUWLBYLXOYBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247480
• PubChem CID: 2868786

CALCULATED PROPERTIES

• Acid pKa: 6.9864206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65644735
• LogD (pH = 7.4): 0.11542319
• Log P: 0.67038834
• Molar Refractivity: 70.3576 cm^3
• Polarizability: 26.69082 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds