6-(4-methoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 3-bromobenzoate

• ChemBase ID: 201547
• Molecular Formular: C25H19BrO5
• Molecular Mass: 479.31936
• Monoisotopic Mass: 478.04158571
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1cc(Br)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1cccc(c1)Br)c(oc2C)C
• InChI: InChI=1S/C25H19BrO5/c1-14-23-21(27)12-18(16-7-9-20(29-3)10-8-16)13-22(24(23)15(2)30-14)31-25(28)17-5-4-6-19(26)11-17/h4-13H,1-3H3
• InChIKey: NJEGSPFBAZMXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 3-bromobenzoate
• IUPAC Traditional name: 6-(4-methoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl 3-bromobenzoate

Database IDs

• PubChem SID: 164257457
• PubChem CID: 1760311

CALCULATED PROPERTIES

• Acid pKa: 15.47918
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3220973
• LogD (pH = 7.4): 5.3220973
• Log P: 5.3220973
• Molar Refractivity: 124.1277 cm^3
• Polarizability: 45.943985 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds