(4E)-N-(3,4-dimethylphenyl)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-imine

• ChemBase ID: 186754
• Molecular Formular: C25H25NO2S
• Molecular Mass: 403.5365
• Monoisotopic Mass: 403.16060005
• SMILES: c12c(/c(=N/c3cc(c(cc3)C)C)/cc(cc2OCC)c2sccc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(c(c2)C)C)/c2c1c(C)oc2C)c1cccs1
• InChI: InChI=1S/C25H25NO2S/c1-6-27-22-14-19(23-8-7-11-29-23)13-21(24-17(4)28-18(5)25(22)24)26-20-10-9-15(2)16(3)12-20/h7-14H,6H2,1-5H3/b26-21+
• InChIKey: DKKDTQBOFSWQQD-YYADALCUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242664
• PubChem CID: 1756811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3170495
• LogD (pH = 7.4): 6.317132
• Log P: 6.317133
• Molar Refractivity: 125.4374 cm^3
• Polarizability: 45.30525 Å^3
• Polar Surface Area: 34.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds