N-(4-chlorophenyl)-2-(4-formylphenoxy)acetamide

• ChemBase ID: 269777
• Molecular Formular: C15H12ClNO3
• Molecular Mass: 289.71368
• Monoisotopic Mass: 289.05057093
• SMILES: C(=O)(Nc1ccc(Cl)cc1)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C15H12ClNO3/c16-12-3-5-13(6-4-12)17-15(19)10-20-14-7-1-11(9-18)2-8-14/h1-9H,10H2,(H,17,19)
• InChIKey: NLKHLDFWNFUNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-(4-formylphenoxy)acetamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-(4-formylphenoxy)acetamide
• Synonyms: N-(4-chlorophenyl)-2-(4-formylphenoxy)acetamide

Database IDs

• MDL Number: MFCD03961634
• PubChem SID: 164325687
• PubChem CID: 2378304

CALCULATED PROPERTIES

• Acid pKa: 12.561351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0444067
• LogD (pH = 7.4): 3.0444038
• Log P: 3.044407
• Molar Refractivity: 78.2719 cm^3
• Polarizability: 29.253967 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.366

Product Information

• Purity: 95%