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

• ChemBase ID: 186881
• Molecular Formular: C25H25NO3S
• Molecular Mass: 419.5359
• Monoisotopic Mass: 419.15551467
• SMILES: c12c(/c(=N/c3ccc(cc3)OCC)/cc(cc2OCC)c2sccc2)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)/N=c/1\cc(cc(c2c1c(C)oc2C)OCC)c1cccs1
• InChI: InChI=1S/C25H25NO3S/c1-5-27-20-11-9-19(10-12-20)26-21-14-18(23-8-7-13-30-23)15-22(28-6-2)25-17(4)29-16(3)24(21)25/h7-15H,5-6H2,1-4H3/b26-21+
• InChIKey: WQFHRSFRTFTNTI-YYADALCUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242791
• PubChem CID: 1756932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.489338
• LogD (pH = 7.4): 5.4894257
• Log P: 5.489427
• Molar Refractivity: 126.5668 cm^3
• Polarizability: 46.128872 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