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

• ChemBase ID: 185597
• Molecular Formular: C29H31NO4
• Molecular Mass: 457.56074
• Monoisotopic Mass: 457.22530848
• SMILES: c12c(/c(=N/c3cc(cc(c3)C)C)/cc(cc2OCC)c2cc(c(cc2)OC)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cc(C)cc(c2)C)/c2c1c(C)oc2C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H31NO4/c1-8-33-27-16-22(21-9-10-25(31-6)26(15-21)32-7)14-24(28-19(4)34-20(5)29(27)28)30-23-12-17(2)11-18(3)13-23/h9-16H,8H2,1-7H3/b30-24+
• InChIKey: UVLITNIJUTZDSA-BGABXYSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241507
• PubChem CID: 1617396

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.08886
• LogD (pH = 7.4): 6.0889087
• Log P: 6.088909
• Molar Refractivity: 141.4739 cm^3
• Polarizability: 51.688957 Å^3
• Polar Surface Area: 53.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds