N-(2-chloro-4,6-dimethylphenyl)-3-oxo-3-phenylpropanamide

• ChemBase ID: 234672
• Molecular Formular: C17H16ClNO2
• Molecular Mass: 301.76744
• Monoisotopic Mass: 301.08695644
• SMILES: c1(NC(=O)CC(=O)c2ccccc2)c(cc(cc1C)C)Cl
• Canonical SMILES: O=C(Nc1c(C)cc(cc1Cl)C)CC(=O)c1ccccc1
• InChI: InChI=1S/C17H16ClNO2/c1-11-8-12(2)17(14(18)9-11)19-16(21)10-15(20)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,19,21)
• InChIKey: COOIFIYJPGQGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4,6-dimethylphenyl)-3-oxo-3-phenylpropanamide
• IUPAC Traditional name: N-(2-chloro-4,6-dimethylphenyl)-3-oxo-3-phenylpropanamide
• Synonyms: N-(2-chloro-4,6-dimethylphenyl)-3-oxo-3-phenylpropanamide

Database IDs

• MDL Number: MFCD06335582
• PubChem SID: 164290582
• PubChem CID: 3510474

CALCULATED PROPERTIES

• Acid pKa: 11.405397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.488311
• LogD (pH = 7.4): 4.4882684
• Log P: 4.4883113
• Molar Refractivity: 85.9694 cm^3
• Polarizability: 32.10076 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.82

Product Information

• Purity: 95%