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

• ChemBase ID: 185636
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c12c(/c(=N/c3c(cc(cc3)C)C)/cc(cc2OCC)c2cc3c(OCO3)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2C)C)/c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H27NO4/c1-6-30-26-14-21(20-8-10-24-25(13-20)32-15-31-24)12-23(27-18(4)33-19(5)28(26)27)29-22-9-7-16(2)11-17(22)3/h7-14H,6,15H2,1-5H3/b29-23+
• InChIKey: KXNHVBYBRRJLMT-BYNJWEBRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241546
• PubChem CID: 1797736

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.02734
• LogD (pH = 7.4): 6.0274835
• Log P: 6.0274854
• Molar Refractivity: 134.3144 cm^3
• Polarizability: 49.111 Å^3
• Polar Surface Area: 53.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds