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

• ChemBase ID: 187262
• Molecular Formular: C28H29NO3S
• Molecular Mass: 459.59976
• Monoisotopic Mass: 459.18681479
• SMILES: c12c(/c(=N/c3ccc(cc3)OCC)/cc(cc2OCC)c2ccc(SC)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)OCC)/c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C28H29NO3S/c1-6-30-23-12-10-22(11-13-23)29-25-16-21(20-8-14-24(33-5)15-9-20)17-26(31-7-2)28-19(4)32-18(3)27(25)28/h8-17H,6-7H2,1-5H3/b29-25+
• InChIKey: IWMQFKKPKHWGFP-XLVZBRSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243172
• PubChem CID: 1578471

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.204662
• LogD (pH = 7.4): 6.2047615
• Log P: 6.204763
• Molar Refractivity: 142.4358 cm^3
• Polarizability: 52.37618 Å^3
• Polar Surface Area: 43.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds