4-[(4E)-4-[(2,4-dimethoxyphenyl)imino]-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-6-yl]-2-methoxyphenol

• ChemBase ID: 186799
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(/c(=N/c3c(cc(cc3)OC)OC)/cc(cc2OCC)c2cc(c(cc2)O)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2OC)OC)/c2c1c(C)oc2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C28H29NO6/c1-7-34-26-14-19(18-8-11-23(30)25(13-18)33-6)12-22(27-16(2)35-17(3)28(26)27)29-21-10-9-20(31-4)15-24(21)32-5/h8-15,30H,7H2,1-6H3/b29-22+
• InChIKey: JGBNUNPOHKWZKH-QUPMIFSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4E)-4-[(2,4-dimethoxyphenyl)imino]-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-6-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(4E)-4-[(2,4-dimethoxyphenyl)imino]-8-ethoxy-1,3-dimethylcyclohepta[c]furan-6-yl]-2-methoxyphenol

Database IDs

• PubChem SID: 164242709
• PubChem CID: 5572935

CALCULATED PROPERTIES

• Acid pKa: 9.810268
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.600804
• LogD (pH = 7.4): 4.599156
• Log P: 4.6008296
• Molar Refractivity: 139.8356 cm^3
• Polarizability: 51.278385 Å^3
• Polar Surface Area: 82.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds