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

• ChemBase ID: 195090
• Molecular Formular: C28H29NO5
• Molecular Mass: 459.53356
• Monoisotopic Mass: 459.20457303
• SMILES: c12c(/c(=N/c3cc(c(cc3)OC)OC)/cc(cc2OCC)c2ccc(cc2)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(c(c2)OC)OC)/c2c1c(C)oc2C)c1ccc(cc1)OC
• InChI: InChI=1S/C28H29NO5/c1-7-33-26-15-20(19-8-11-22(30-4)12-9-19)14-23(27-17(2)34-18(3)28(26)27)29-21-10-13-24(31-5)25(16-21)32-6/h8-16H,7H2,1-6H3/b29-23+
• InChIKey: UXURFJDKXDZYLY-BYNJWEBRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251000
• PubChem CID: 1798686

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9043508
• LogD (pH = 7.4): 4.9043946
• Log P: 4.904395
• Molar Refractivity: 137.8547 cm^3
• Polarizability: 50.66928 Å^3
• Polar Surface Area: 62.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds