3-hydroxy-4-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide

• ChemBase ID: 798358
• Molecular Formular: C25H18N6O6
• Molecular Mass: 498.44702
• Monoisotopic Mass: 498.12878233
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1cc2c([nH]c(=O)[nH]2)cc1)O)N=Nc1c(cc(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(ccc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)[N+](=O)[O-]
• InChI: InChI=1S/C25H18N6O6/c1-37-21-12-15(31(35)36)7-9-19(21)29-30-22-16-5-3-2-4-13(16)10-17(23(22)32)24(33)26-14-6-8-18-20(11-14)28-25(34)27-18/h2-12,32H,1H3,(H,26,33)(H2,27,28,34)
• InChIKey: HECMZBWRWWVBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-4-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide
• Synonyms: n-(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)-3-hydroxy-4-((2-methoxy-4-nitrophenyl)azo)-2-naphthalenecarboxamide

Database IDs

• CAS Number: 6985-95-1

CALCULATED PROPERTIES

• Acid pKa: 9.852243
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 5.111393
• LogD (pH = 7.4): 5.1098986
• Log P: 5.111412
• Molar Refractivity: 141.0621 cm^3
• Polarizability: 50.140533 Å^3
• Polar Surface Area: 167.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%