2-chloro-3-oxo-N,3-diphenylpropanamide

• ChemBase ID: 249824
• Molecular Formular: C15H12ClNO2
• Molecular Mass: 273.71428
• Monoisotopic Mass: 273.05565631
• SMILES: C(C(=O)Nc1ccccc1)(C(=O)c1ccccc1)Cl
• Canonical SMILES: O=C(C(C(=O)c1ccccc1)Cl)Nc1ccccc1
• InChI: InChI=1S/C15H12ClNO2/c16-13(14(18)11-7-3-1-4-8-11)15(19)17-12-9-5-2-6-10-12/h1-10,13H,(H,17,19)
• InChIKey: NGLHXBUDCGSGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-oxo-N,3-diphenylpropanamide
• IUPAC Traditional name: 2-chloro-3-oxo-N,3-diphenylpropanamide
• Synonyms: 2-chloro-3-oxo-N,3-diphenylpropanamide

Database IDs

• CAS Number: 27525-98-0
• MDL Number: MFCD00020688
• PubChem SID: 164305734
• PubChem CID: 3091419

CALCULATED PROPERTIES

• Acid pKa: 10.046422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4968448
• LogD (pH = 7.4): 3.4958787
• Log P: 3.4968572
• Molar Refractivity: 75.4714 cm^3
• Polarizability: 28.519762 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 3.364

Product Information

• Purity: 95%