N-(4-chlorophenyl)-3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide

• ChemBase ID: 798199
• Molecular Formular: C24H17ClN4O4
• Molecular Mass: 460.86918
• Monoisotopic Mass: 460.09383272
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1ccc(cc1)Cl)O)N=Nc1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C24H17ClN4O4/c1-14-6-11-18(29(32)33)13-21(14)27-28-22-19-5-3-2-4-15(19)12-20(23(22)30)24(31)26-17-9-7-16(25)8-10-17/h2-13,30H,1H3,(H,26,31)
• InChIKey: ITHKKUPWEBSLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide
• IUPAC Traditional name: N-(4-chlorophenyl)-3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide
• Synonyms: n-(4-chlorophenyl)-3-hydroxy-4-((2-methyl-5-nitrophenyl)azo)-2-Naphthalenecarboxamide

Database IDs

• CAS Number: 6410-30-6

CALCULATED PROPERTIES

• Acid pKa: 10.352061
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 7.21438
• LogD (pH = 7.4): 7.213907
• Log P: 7.214386
• Molar Refractivity: 130.5081 cm^3
• Polarizability: 47.77592 Å^3
• Polar Surface Area: 117.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%