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

• ChemBase ID: 200709
• Molecular Formular: C25H19NO7
• Molecular Mass: 445.42086
• Monoisotopic Mass: 445.11615195
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(OC(=O)c2ccc(cc2)[N+](=O)[O-])c2c(c(=O)c1)c(oc2C)C
• InChI: InChI=1S/C25H19NO7/c1-14-23-21(27)12-18(16-6-10-20(31-3)11-7-16)13-22(24(23)15(2)32-14)33-25(28)17-4-8-19(9-5-17)26(29)30/h4-13H,1-3H3
• InChIKey: OKFUSQYZAJYYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256619
• PubChem CID: 1285708

CALCULATED PROPERTIES

• Acid pKa: 15.479182
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4933286
• LogD (pH = 7.4): 4.4933286
• Log P: 4.4933286
• Molar Refractivity: 123.8296 cm^3
• Polarizability: 45.09387 Å^3
• Polar Surface Area: 111.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds