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

• ChemBase ID: 186993
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: c12c(/c(=N/c3cc(OC)ccc3)/cc(cc2OCC)c2ccc(cc2)O)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cccc(c2)OC)/c2c1c(C)oc2C)c1ccc(cc1)O
• InChI: InChI=1S/C26H25NO4/c1-5-30-24-14-19(18-9-11-21(28)12-10-18)13-23(25-16(2)31-17(3)26(24)25)27-20-7-6-8-22(15-20)29-4/h6-15,28H,5H2,1-4H3/b27-23+
• InChIKey: NTIPXCFJTZJCHK-SLEBQGDGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242903
• PubChem CID: 5572969

CALCULATED PROPERTIES

• Acid pKa: 9.34067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9160957
• LogD (pH = 7.4): 4.9112515
• Log P: 4.9161725
• Molar Refractivity: 126.9092 cm^3
• Polarizability: 46.24012 Å^3
• Polar Surface Area: 64.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds