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

• ChemBase ID: 198566
• Molecular Formular: C25H19ClO5
• Molecular Mass: 434.86836
• Monoisotopic Mass: 434.09210139
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc(cc1)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccc(cc1)Cl)c(oc2C)C
• InChI: InChI=1S/C25H19ClO5/c1-14-23-21(27)12-18(16-6-10-20(29-3)11-7-16)13-22(24(23)15(2)30-14)31-25(28)17-4-8-19(26)9-5-17/h4-13H,1-3H3
• InChIKey: XBNXXYHHAGBLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254476
• PubChem CID: 1802732

CALCULATED PROPERTIES

• Acid pKa: 15.479185
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.157389
• LogD (pH = 7.4): 5.157389
• Log P: 5.157389
• Molar Refractivity: 121.3097 cm^3
• Polarizability: 45.077557 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