6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 199877
• Molecular Formular: C28H24O5
• Molecular Mass: 440.48716
• Monoisotopic Mass: 440.16237387
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)/C=C/c1ccccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)/C=C/c1ccccc1)c(oc2C)C
• InChI: InChI=1S/C28H24O5/c1-4-31-23-13-11-21(12-14-23)22-16-24(29)27-18(2)32-19(3)28(27)25(17-22)33-26(30)15-10-20-8-6-5-7-9-20/h5-17H,4H2,1-3H3/b15-10+
• InChIKey: ZOMYUAOEWWRQEY-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-ethoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 6-(4-ethoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164255787
• PubChem CID: 1756513

CALCULATED PROPERTIES

• Acid pKa: 15.476744
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4487433
• LogD (pH = 7.4): 5.4487433
• Log P: 5.4487433
• Molar Refractivity: 130.9992 cm^3
• Polarizability: 48.58104 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds