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

• ChemBase ID: 198745
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccccc1)c(oc2C)C
• InChI: InChI=1S/C26H22O5/c1-4-29-21-12-10-18(11-13-21)20-14-22(27)24-16(2)30-17(3)25(24)23(15-20)31-26(28)19-8-6-5-7-9-19/h5-15H,4H2,1-3H3
• InChIKey: USLHHZFPPOVRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254655
• PubChem CID: 1753388

CALCULATED PROPERTIES

• Acid pKa: 15.476101
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9101524
• LogD (pH = 7.4): 4.9101524
• Log P: 4.9101524
• Molar Refractivity: 121.2535 cm^3
• Polarizability: 45.035915 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds