(4E)-6-(2H-1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine

• ChemBase ID: 193922
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: c12c(/c(=N/c3cc(c(cc3)OC)OC)/cc(cc2OCC)c2cc3c(OCO3)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(c(c2)OC)OC)/c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H27NO6/c1-6-32-26-13-19(18-7-9-23-25(12-18)34-15-33-23)11-21(27-16(2)35-17(3)28(26)27)29-20-8-10-22(30-4)24(14-20)31-5/h7-14H,6,15H2,1-5H3/b29-21+
• InChIKey: XMOKLFSQJZNEMD-XHLNEMQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(2H-1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine
• IUPAC Traditional name: (4E)-6-(2H-1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethylcyclohepta[c]furan-4-imine

Database IDs

• PubChem SID: 164249832
• PubChem CID: 1588649

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.6852565
• LogD (pH = 7.4): 4.6852994
• Log P: 4.6853
• Molar Refractivity: 137.1584 cm^3
• Polarizability: 50.6203 Å^3
• Polar Surface Area: 71.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds