8-hydroxy-6-(4-methoxyphenyl)-1,3-dimethyl-7-[(E)-2-(4-nitrophenyl)diazen-1-yl]-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 193485
• Molecular Formular: C24H19N3O6
• Molecular Mass: 445.42416
• Monoisotopic Mass: 445.12738534
• SMILES: c12c(c(oc2C)C)c(=O)cc(c(c1O)/N=N/c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])O)c(oc2C)C
• InChI: InChI=1S/C24H19N3O6/c1-13-21-20(28)12-19(15-4-10-18(32-3)11-5-15)23(24(29)22(21)14(2)33-13)26-25-16-6-8-17(9-7-16)27(30)31/h4-12,29H,1-3H3/b26-25+
• InChIKey: YIFQDGDAHFTBHB-OCEACIFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-6-(4-methoxyphenyl)-1,3-dimethyl-7-[(E)-2-(4-nitrophenyl)diazen-1-yl]-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 8-hydroxy-6-(4-methoxyphenyl)-1,3-dimethyl-7-[(E)-2-(4-nitrophenyl)diazen-1-yl]cyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164249395
• PubChem CID: 16398112

CALCULATED PROPERTIES

• Acid pKa: 5.75725
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.2122335
• LogD (pH = 7.4): 2.7780693
• Log P: 4.404884
• Molar Refractivity: 126.2238 cm^3
• Polarizability: 44.809715 Å^3
• Polar Surface Area: 130.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds