(4E)-N-(2,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4H-cyclohepta[c]furan-4-imine

• ChemBase ID: 187063
• Molecular Formular: C28H29NO4S
• Molecular Mass: 475.59916
• Monoisotopic Mass: 475.18172941
• SMILES: c12c(/c(=N/c3c(cc(cc3)OC)OC)/cc(cc2OCC)c2ccc(SC)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2OC)OC)/c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C28H29NO4S/c1-7-32-26-15-20(19-8-11-22(34-6)12-9-19)14-24(27-17(2)33-18(3)28(26)27)29-23-13-10-21(30-4)16-25(23)31-5/h8-16H,7H2,1-6H3/b29-24+
• InChIKey: MISRIVPMOGKVIN-RMLRFSFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-(2,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4H-cyclohepta[c]furan-4-imine
• IUPAC Traditional name: (4E)-N-(2,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]cyclohepta[c]furan-4-imine

Database IDs

• PubChem SID: 164242973
• PubChem CID: 1607891

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6902785
• LogD (pH = 7.4): 5.6902833
• Log P: 5.6902833
• Molar Refractivity: 144.1504 cm^3
• Polarizability: 53.040592 Å^3
• Polar Surface Area: 53.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds