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

• ChemBase ID: 200666
• Molecular Formular: C26H21ClO5
• Molecular Mass: 448.89494
• Monoisotopic Mass: 448.10775145
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc(cc1)Cl)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccc(cc1)Cl)c(oc2C)C
• InChI: InChI=1S/C26H21ClO5/c1-4-30-21-11-7-17(8-12-21)19-13-22(28)24-15(2)31-16(3)25(24)23(14-19)32-26(29)18-5-9-20(27)10-6-18/h5-14H,4H2,1-3H3
• InChIKey: ROSACJBKHNMULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256576
• PubChem CID: 1758542

CALCULATED PROPERTIES

• Acid pKa: 15.476101
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.514197
• LogD (pH = 7.4): 5.514197
• Log P: 5.514197
• Molar Refractivity: 126.0583 cm^3
• Polarizability: 46.91557 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds