3-chloro-N-(2-phenylphenyl)propanamide

• ChemBase ID: 252739
• Molecular Formular: C15H14ClNO
• Molecular Mass: 259.73076
• Monoisotopic Mass: 259.07639175
• SMILES: c1(NC(=O)CCCl)c(c2ccccc2)cccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C15H14ClNO/c16-11-10-15(18)17-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)
• InChIKey: JUNNSCMOTQFKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-phenylphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-phenylphenyl)propanamide
• Synonyms: N-1,1'-biphenyl-2-yl-3-chloropropanamide

Database IDs

• MDL Number: MFCD02973956
• PubChem SID: 164308649
• PubChem CID: 3333873

CALCULATED PROPERTIES

• Acid pKa: 13.469935
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.632538
• LogD (pH = 7.4): 3.6325378
• Log P: 3.632538
• Molar Refractivity: 75.5098 cm^3
• Polarizability: 29.830978 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.611

Product Information

• Purity: 95%