N-(4-chloro-2-methoxyphenyl)-3-oxobutanamide

• ChemBase ID: 229210
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)OC)CC(=O)C
• Canonical SMILES: COc1cc(Cl)ccc1NC(=O)CC(=O)C
• InChI: InChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-4-3-8(12)6-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15)
• InChIKey: DEUYYSQQVMVIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methoxyphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(4-chloro-2-methoxyphenyl)-3-oxobutanamide
• Synonyms: N-(4-Chloro-2-methoxy-phenyl)-3-oxo-butyramide

Database IDs

• MDL Number: MFCD03966902
• PubChem SID: 164285120
• PubChem CID: 2392357

CALCULATED PROPERTIES

• Acid pKa: 10.439144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8791785
• LogD (pH = 7.4): 1.8787874
• Log P: 1.8791835
• Molar Refractivity: 62.0842 cm^3
• Polarizability: 23.412376 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%