(4E)-8-ethoxy-1,3-dimethyl-N-(3-methylphenyl)-6-(4-propoxyphenyl)-4H-cyclohepta[c]furan-4-imine

• ChemBase ID: 190010
• Molecular Formular: C29H31NO3
• Molecular Mass: 441.56134
• Monoisotopic Mass: 441.23039386
• SMILES: c12c(/c(=N/c3cc(ccc3)C)/cc(cc2OCC)c2ccc(cc2)OCCC)c(oc1C)C
• Canonical SMILES: CCCOc1ccc(cc1)c1c/c(=N\c2cccc(c2)C)/c2c(c(c1)OCC)c(oc2C)C
• InChI: InChI=1S/C29H31NO3/c1-6-15-32-25-13-11-22(12-14-25)23-17-26(30-24-10-8-9-19(3)16-24)28-20(4)33-21(5)29(28)27(18-23)31-7-2/h8-14,16-18H,6-7,15H2,1-5H3/b30-26+
• InChIKey: DEPHFMCVXJCLSN-URGPHPNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-8-ethoxy-1,3-dimethyl-N-(3-methylphenyl)-6-(4-propoxyphenyl)-4H-cyclohepta[c]furan-4-imine
• IUPAC Traditional name: (4E)-8-ethoxy-1,3-dimethyl-N-(3-methylphenyl)-6-(4-propoxyphenyl)cyclohepta[c]furan-4-imine

Database IDs

• PubChem SID: 164245920
• PubChem CID: 3743042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6124473
• LogD (pH = 7.4): 6.6124887
• Log P: 6.612489
• Molar Refractivity: 139.2421 cm^3
• Polarizability: 51.10775 Å^3
• Polar Surface Area: 43.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds