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

• ChemBase ID: 193282
• Molecular Formular: C24H19BrN2O4
• Molecular Mass: 479.32266
• Monoisotopic Mass: 478.0528191
• SMILES: c12c(c(oc2C)C)c(=O)cc(c(c1O)/N=N/c1ccc(Br)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1/N=N/c1ccc(cc1)Br)O)c(oc2C)C
• InChI: InChI=1S/C24H19BrN2O4/c1-13-21-20(28)12-19(15-4-10-18(30-3)11-5-15)23(24(29)22(21)14(2)31-13)27-26-17-8-6-16(25)7-9-17/h4-12,29H,1-3H3/b27-26+
• InChIKey: CTEMBTGXZUNMFC-CYYJNZCTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249192
• PubChem CID: 16398050

CALCULATED PROPERTIES

• Acid pKa: 5.8200536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0621877
• LogD (pH = 7.4): 3.6644566
• Log P: 5.233652
• Molar Refractivity: 126.5219 cm^3
• Polarizability: 45.664547 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds