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

• ChemBase ID: 186854
• Molecular Formular: C28H29NO2S
• Molecular Mass: 443.60036
• Monoisotopic Mass: 443.19190017
• SMILES: c12c(/c(=N/c3cc(c(cc3)C)C)/cc(cc2OCC)c2ccc(SC)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(c(c2)C)C)/c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C28H29NO2S/c1-7-30-26-16-22(21-9-12-24(32-6)13-10-21)15-25(27-19(4)31-20(5)28(26)27)29-23-11-8-17(2)18(3)14-23/h8-16H,7H2,1-6H3/b29-25+
• InChIKey: ADQXECKMHWJRTQ-XLVZBRSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242764
• PubChem CID: 1756899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.032374
• LogD (pH = 7.4): 7.032468
• Log P: 7.032469
• Molar Refractivity: 141.3064 cm^3
• Polarizability: 51.5668 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