2-chloro-N-{4-[(E)-2-(2-methoxyphenyl)diazen-1-yl]-3-methylphenyl}acetamide

• ChemBase ID: 230804
• Molecular Formular: C16H16ClN3O2
• Molecular Mass: 317.77014
• Monoisotopic Mass: 317.09310445
• SMILES: N(=N\c1c(cc(NC(=O)CCl)cc1)C)/c1c(OC)cccc1
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)C)/N=N/c1ccccc1OC
• InChI: InChI=1S/C16H16ClN3O2/c1-11-9-12(18-16(21)10-17)7-8-13(11)19-20-14-5-3-4-6-15(14)22-2/h3-9H,10H2,1-2H3,(H,18,21)/b20-19+
• InChIKey: TZVHANGHBZYUSW-FMQUCBEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(E)-2-(2-methoxyphenyl)diazen-1-yl]-3-methylphenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{4-[(E)-2-(2-methoxyphenyl)diazen-1-yl]-3-methylphenyl}acetamide
• Synonyms: 2-Chloro-N-[4-(2-methoxy-phenylazo)-3-methyl-phenyl]-acetamide

Database IDs

• MDL Number: MFCD03949048
• PubChem SID: 164286714
• PubChem CID: 3835294

CALCULATED PROPERTIES

• Acid pKa: 13.254909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5099416
• LogD (pH = 7.4): 4.509943
• Log P: 4.509944
• Molar Refractivity: 91.4976 cm^3
• Polarizability: 32.564823 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.681

Product Information

• Purity: 95%