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

• ChemBase ID: 229434
• Molecular Formular: C15H11ClN2O4
• Molecular Mass: 318.71184
• Monoisotopic Mass: 318.04073452
• SMILES: [N+](=O)(c1ccc(C(=O)C(C(=O)Nc2ccccc2)Cl)cc1)[O-]
• Canonical SMILES: ClC(C(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)Nc1ccccc1
• InChI: InChI=1S/C15H11ClN2O4/c16-13(15(20)17-11-4-2-1-3-5-11)14(19)10-6-8-12(9-7-10)18(21)22/h1-9,13H,(H,17,20)
• InChIKey: MYMWHLRCKJIXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(4-nitrophenyl)-3-oxo-N-phenylpropanamide
• IUPAC Traditional name: 2-chloro-3-(4-nitrophenyl)-3-oxo-N-phenylpropanamide
• Synonyms: 2-Chloro-3-(4-nitro-phenyl)-3-oxo-N-phenyl-propionamide

Database IDs

• MDL Number: MFCD00562931
• PubChem SID: 164285344
• PubChem CID: 3543833

CALCULATED PROPERTIES

• Acid pKa: 9.391939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4367857
• LogD (pH = 7.4): 3.4324434
• Log P: 3.4368412
• Molar Refractivity: 82.7961 cm^3
• Polarizability: 30.461008 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.269

Product Information

• Purity: 95%