(4E)-N-(3,5-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-imine

• ChemBase ID: 186817
• Molecular Formular: C25H25NO4S
• Molecular Mass: 435.5353
• Monoisotopic Mass: 435.15042929
• SMILES: c12c(/c(=N/c3cc(cc(c3)OC)OC)/cc(cc2OCC)c2sccc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cc(OC)cc(c2)OC)/c2c1c(C)oc2C)c1cccs1
• InChI: InChI=1S/C25H25NO4S/c1-6-29-22-11-17(23-8-7-9-31-23)10-21(24-15(2)30-16(3)25(22)24)26-18-12-19(27-4)14-20(13-18)28-5/h7-14H,6H2,1-5H3/b26-21+
• InChIKey: MVHLRCHTOFPIIC-YYADALCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-(3,5-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)-4H-cyclohepta[c]furan-4-imine
• IUPAC Traditional name: (4E)-N-(3,5-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-6-(thiophen-2-yl)cyclohepta[c]furan-4-imine

Database IDs

• PubChem SID: 164242727
• PubChem CID: 1427471

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9749427
• LogD (pH = 7.4): 4.974948
• Log P: 4.974948
• Molar Refractivity: 128.2814 cm^3
• Polarizability: 46.808815 Å^3
• Polar Surface Area: 53.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds