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

• ChemBase ID: 798208
• Molecular Formular: C25H20N4O4
• Molecular Mass: 440.4507
• Monoisotopic Mass: 440.14845514
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1c(cccc1)C)O)N=Nc1c(cc(cc1)C)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C25H20N4O4/c1-15-11-12-21(22(13-15)29(32)33)27-28-23-18-9-5-4-8-17(18)14-19(24(23)30)25(31)26-20-10-6-3-7-16(20)2/h3-14,30H,1-2H3,(H,26,31)
• InChIKey: ZULWYEUQOYBFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6535-47-3

CALCULATED PROPERTIES

• Acid pKa: 9.605861
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 7.1237288
• LogD (pH = 7.4): 7.121095
• Log P: 7.1237626
• Molar Refractivity: 130.7445 cm^3
• Polarizability: 47.674545 Å^3
• Polar Surface Area: 117.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%