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

• ChemBase ID: 185883
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: c12c(c(oc1C)C)c(ccc/c/2=N\c1ccc(cc1)OC)OCC
• Canonical SMILES: CCOc1ccc/c(=N\c2ccc(cc2)OC)/c2c1c(C)oc2C
• InChI: InChI=1S/C20H21NO3/c1-5-23-18-8-6-7-17(19-13(2)24-14(3)20(18)19)21-15-9-11-16(22-4)12-10-15/h6-12H,5H2,1-4H3/b21-17+
• InChIKey: MOXCDLJMGPNTSQ-HEHNFIMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241793
• PubChem CID: 804400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.703662
• LogD (pH = 7.4): 3.703837
• Log P: 3.703839
• Molar Refractivity: 100.5513 cm^3
• Polarizability: 35.968903 Å^3
• Polar Surface Area: 43.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds