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

• ChemBase ID: 185846
• Molecular Formular: C28H29NO3
• Molecular Mass: 427.53476
• Monoisotopic Mass: 427.21474379
• SMILES: c12c(/c(=N/c3cc(c(cc3)C)C)/cc(cc2OCC)c2ccc(cc2)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(c(c2)C)C)/c2c1c(C)oc2C)c1ccc(cc1)OC
• InChI: InChI=1S/C28H29NO3/c1-7-31-26-16-22(21-9-12-24(30-6)13-10-21)15-25(27-19(4)32-20(5)28(26)27)29-23-11-8-17(2)18(3)14-23/h8-16H,7H2,1-6H3/b29-25+
• InChIKey: CVNNVTLAZGNFPJ-XLVZBRSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241756
• PubChem CID: 1590226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.246485
• LogD (pH = 7.4): 6.246579
• Log P: 6.2465806
• Molar Refractivity: 135.0107 cm^3
• Polarizability: 49.183277 Å^3
• Polar Surface Area: 43.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds