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

• ChemBase ID: 186971
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: c12c(/c(=N/c3ccc(cc3)OC)/cc(cc2OCC)c2cc(c(cc2)O)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)OC)/c2c1c(C)oc2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C27H27NO5/c1-6-32-25-15-19(18-7-12-23(29)24(14-18)31-5)13-22(26-16(2)33-17(3)27(25)26)28-20-8-10-21(30-4)11-9-20/h7-15,29H,6H2,1-5H3/b28-22+
• InChIKey: KPEXUEVAOKNNQI-XAYXJRQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242881
• PubChem CID: 5572967

CALCULATED PROPERTIES

• Acid pKa: 9.8102865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7583785
• LogD (pH = 7.4): 4.756826
• Log P: 4.758501
• Molar Refractivity: 133.3724 cm^3
• Polarizability: 48.755245 Å^3
• Polar Surface Area: 73.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds