2-chloro-N-(3-methoxyphenyl)-3-oxo-3-phenylpropanamide

• ChemBase ID: 249937
• Molecular Formular: C16H14ClNO3
• Molecular Mass: 303.74026
• Monoisotopic Mass: 303.06622099
• SMILES: C(C(=O)Nc1cc(OC)ccc1)(C(=O)c1ccccc1)Cl
• Canonical SMILES: COc1cccc(c1)NC(=O)C(C(=O)c1ccccc1)Cl
• InChI: InChI=1S/C16H14ClNO3/c1-21-13-9-5-8-12(10-13)18-16(20)14(17)15(19)11-6-3-2-4-7-11/h2-10,14H,1H3,(H,18,20)
• InChIKey: LJBNLRSPLBPLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07330156
• PubChem SID: 164305847
• PubChem CID: 4962796

CALCULATED PROPERTIES

• Acid pKa: 9.981805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3391714
• LogD (pH = 7.4): 3.3380508
• Log P: 3.3391857
• Molar Refractivity: 81.9346 cm^3
• Polarizability: 31.051455 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 93°C
• Hydrophobicity(logP): 3.439

Product Information

• Purity: 95%