N-(2-benzoylphenyl)-3-chloropropanamide

• ChemBase ID: 252737
• Molecular Formular: C16H14ClNO2
• Molecular Mass: 287.74086
• Monoisotopic Mass: 287.07130637
• SMILES: c1(C(=O)c2ccccc2)c(NC(=O)CCCl)cccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C16H14ClNO2/c17-11-10-15(19)18-14-9-5-4-8-13(14)16(20)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)
• InChIKey: MZUFWESEQHBZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-benzoylphenyl)-3-chloropropanamide
• IUPAC Traditional name: N-(2-benzoylphenyl)-3-chloropropanamide
• Synonyms: N-(2-benzoylphenyl)-3-chloropropanamide

Database IDs

• MDL Number: MFCD09802033
• PubChem SID: 164308647
• PubChem CID: 25323415

CALCULATED PROPERTIES

• Acid pKa: 12.719598
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0946655
• LogD (pH = 7.4): 4.0946636
• Log P: 4.094666
• Molar Refractivity: 80.9491 cm^3
• Polarizability: 30.512812 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.69

Product Information

• Purity: 95%