2-chloro-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide

• ChemBase ID: 250231
• Molecular Formular: C15H11Cl2NO2
• Molecular Mass: 308.15934
• Monoisotopic Mass: 307.01668396
• SMILES: C(C(=O)Nc1ccc(Cl)cc1)(C(=O)c1ccccc1)Cl
• Canonical SMILES: O=C(C(C(=O)c1ccccc1)Cl)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C15H11Cl2NO2/c16-11-6-8-12(9-7-11)18-15(20)13(17)14(19)10-4-2-1-3-5-10/h1-9,13H,(H,18,20)
• InChIKey: RFIUGDGFTQKRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide
• IUPAC Traditional name: 2-chloro-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide
• Synonyms: 2-chloro-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide

Database IDs

• CAS Number: 19359-25-2
• MDL Number: MFCD00424230
• PubChem SID: 164306141
• PubChem CID: 5085610

CALCULATED PROPERTIES

• Acid pKa: 9.988954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.100888
• LogD (pH = 7.4): 4.0997853
• Log P: 4.1009016
• Molar Refractivity: 80.2762 cm^3
• Polarizability: 30.412676 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 4.335

Product Information

• Purity: 95%