N-(4-acetamidophenyl)-3-oxobutanamide

• ChemBase ID: 311435
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(CC(=O)C)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)CC(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C12H14N2O3/c1-8(15)7-12(17)14-11-5-3-10(4-6-11)13-9(2)16/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17)
• InChIKey: PNVSDRLLBNUJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetamidophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(4-acetamidophenyl)-3-oxobutanamide
• Synonyms: N-[4-(acetylamino)phenyl]-3-oxobutanamide

Database IDs

• CAS Number: 4433-78-7
• MDL Number: MFCD00035810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.670518
• LogD (pH = 7.4): 0.67031765
• Log P: 0.67052054
• Molar Refractivity: 65.6792 cm^3
• Polarizability: 23.870752 Å^3
• Polar Surface Area: 75.27 Å^2