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

• ChemBase ID: 194996
• Molecular Formular: C27H27NO3
• Molecular Mass: 413.50818
• Monoisotopic Mass: 413.19909373
• SMILES: c12c(/c(=N/c3cc(c(cc3)C)C)/cc(cc2OC)c2ccc(cc2)OC)c(oc1C)C
• Canonical SMILES: COc1ccc(cc1)c1c/c(=N\c2ccc(c(c2)C)C)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C27H27NO3/c1-16-7-10-22(13-17(16)2)28-24-14-21(20-8-11-23(29-5)12-9-20)15-25(30-6)27-19(4)31-18(3)26(24)27/h7-15H,1-6H3/b28-24+
• InChIKey: KAFAXJWCYNQARK-ZZIIXHQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250906
• PubChem CID: 1798583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.889677
• LogD (pH = 7.4): 5.8897715
• Log P: 5.8897724
• Molar Refractivity: 130.2621 cm^3
• Polarizability: 47.33839 Å^3
• Polar Surface Area: 43.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds