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

• ChemBase ID: 201637
• Molecular Formular: C26H21NO7
• Molecular Mass: 459.44744
• Monoisotopic Mass: 459.13180202
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccc(cc1)[N+](=O)[O-])c(oc2C)C
• InChI: InChI=1S/C26H21NO7/c1-4-32-21-11-7-17(8-12-21)19-13-22(28)24-15(2)33-16(3)25(24)23(14-19)34-26(29)18-5-9-20(10-6-18)27(30)31/h5-14H,4H2,1-3H3
• InChIKey: SEOWUFNKLWVBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257547
• PubChem CID: 1626464

CALCULATED PROPERTIES

• Acid pKa: 15.476098
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8501368
• LogD (pH = 7.4): 4.8501368
• Log P: 4.8501368
• Molar Refractivity: 128.5782 cm^3
• Polarizability: 46.928616 Å^3
• Polar Surface Area: 111.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds