(4E)-N-(3,5-dimethylphenyl)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine

• ChemBase ID: 199765
• Molecular Formular: C28H29NO3
• Molecular Mass: 427.53476
• Monoisotopic Mass: 427.21474379
• SMILES: c12c(/c(=N/c3cc(cc(c3)C)C)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c/c(=N\c2cc(C)cc(c2)C)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C28H29NO3/c1-7-31-24-10-8-21(9-11-24)22-15-25(29-23-13-17(2)12-18(3)14-23)27-19(4)32-20(5)28(27)26(16-22)30-6/h8-16H,7H2,1-6H3/b29-25+
• InChIKey: NIIDGBXBQBXBAS-XLVZBRSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-(3,5-dimethylphenyl)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-imine
• IUPAC Traditional name: (4E)-N-(3,5-dimethylphenyl)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-imine

Database IDs

• PubChem SID: 164255675
• PubChem CID: 1756141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2465305
• LogD (pH = 7.4): 6.2465796
• Log P: 6.2465806
• Molar Refractivity: 135.0107 cm^3
• Polarizability: 49.183735 Å^3
• Polar Surface Area: 43.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds