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

• ChemBase ID: 193435
• Molecular Formular: C25H19FO5
• Molecular Mass: 418.4137632
• Monoisotopic Mass: 418.12165193
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc(cc1)F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccc(cc1)F)c(oc2C)C
• InChI: InChI=1S/C25H19FO5/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: QMUJKOXVDMHENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249345
• PubChem CID: 1277151

CALCULATED PROPERTIES

• Polarizability: 42.870106 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.479186
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6960464
• LogD (pH = 7.4): 4.6960464
• Log P: 4.6960464
• Molar Refractivity: 116.7213 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds