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

• ChemBase ID: 187517
• Molecular Formular: C27H27NO3S
• Molecular Mass: 445.57318
• Monoisotopic Mass: 445.17116473
• SMILES: c12c(/c(=N/c3ccc(cc3)OC)/cc(cc2OCC)c2ccc(SC)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)OC)/c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C27H27NO3S/c1-6-30-25-16-20(19-7-13-23(32-5)14-8-19)15-24(26-17(2)31-18(3)27(25)26)28-21-9-11-22(29-4)12-10-21/h7-16H,6H2,1-5H3/b28-24+
• InChIKey: QBOPQAWGNMHVCI-ZZIIXHQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243427
• PubChem CID: 1765138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.847852
• LogD (pH = 7.4): 5.8479533
• Log P: 5.8479548
• Molar Refractivity: 137.6872 cm^3
• Polarizability: 50.53174 Å^3
• Polar Surface Area: 43.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds