N-(3-chloro-4-fluorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide

• ChemBase ID: 234728
• Molecular Formular: C16H13ClFNO4
• Molecular Mass: 337.7301232
• Monoisotopic Mass: 337.0517138
• SMILES: c1(cc(NC(=O)COc2c(cc(C=O)cc2)OC)ccc1F)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H13ClFNO4/c1-22-15-6-10(8-20)2-5-14(15)23-9-16(21)19-11-3-4-13(18)12(17)7-11/h2-8H,9H2,1H3,(H,19,21)
• InChIKey: OOXIULALWYKYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide

Database IDs

• MDL Number: MFCD06356464
• PubChem SID: 164290638
• PubChem CID: 2497439

CALCULATED PROPERTIES

• Acid pKa: 12.555478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0294373
• LogD (pH = 7.4): 3.0294344
• Log P: 3.0294375
• Molar Refractivity: 84.9515 cm^3
• Polarizability: 31.572788 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.27

Product Information

• Purity: 95%