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

• ChemBase ID: 187369
• Molecular Formular: C27H27NO2S
• Molecular Mass: 429.57378
• Monoisotopic Mass: 429.17625011
• SMILES: c12c(/c(=N/c3ccc(cc3)C)/cc(cc2OCC)c2ccc(SC)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)C)/c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C27H27NO2S/c1-6-29-25-16-21(20-9-13-23(31-5)14-10-20)15-24(26-18(3)30-19(4)27(25)26)28-22-11-7-17(2)8-12-22/h7-16H,6H2,1-5H3/b28-24+
• InChIKey: LWLKCXIJDBCSTA-ZZIIXHQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243279
• PubChem CID: 1764594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.518966
• LogD (pH = 7.4): 6.5190463
• Log P: 6.5190473
• Molar Refractivity: 136.2652 cm^3
• Polarizability: 49.80059 Å^3
• Polar Surface Area: 34.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds