(4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-N-(4-methylphenyl)-4H-cyclohepta[c]furan-4-imine

• ChemBase ID: 201563
• Molecular Formular: C27H27NO3
• Molecular Mass: 413.50818
• Monoisotopic Mass: 413.19909373
• SMILES: c12c(/c(=N/c3ccc(cc3)C)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c/c(=N\c2ccc(cc2)C)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C27H27NO3/c1-6-30-23-13-9-20(10-14-23)21-15-24(28-22-11-7-17(2)8-12-22)26-18(3)31-19(4)27(26)25(16-21)29-5/h7-16H,6H2,1-5H3/b28-24+
• InChIKey: SCZDQZVGOISMAM-ZZIIXHQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-N-(4-methylphenyl)-4H-cyclohepta[c]furan-4-imine
• IUPAC Traditional name: (4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-N-(4-methylphenyl)cyclohepta[c]furan-4-imine

Database IDs

• PubChem SID: 164257473
• PubChem CID: 1760389

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7330775
• LogD (pH = 7.4): 5.733158
• Log P: 5.733159
• Molar Refractivity: 129.9695 cm^3
• Polarizability: 47.41712 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