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

• ChemBase ID: 186615
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: c12c(/c(=N/c3cc(ccc3)C)/cc(cc2OCC)c2ccc(cc2)O)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cccc(c2)C)/c2c1c(C)oc2C)c1ccc(cc1)O
• InChI: InChI=1S/C26H25NO3/c1-5-29-24-15-20(19-9-11-22(28)12-10-19)14-23(25-17(3)30-18(4)26(24)25)27-21-8-6-7-16(2)13-21/h6-15,28H,5H2,1-4H3/b27-23+
• InChIKey: PYIKBZKUKUTRRT-SLEBQGDGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242525
• PubChem CID: 5581350

CALCULATED PROPERTIES

• Acid pKa: 9.340671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.58716
• LogD (pH = 7.4): 5.5823436
• Log P: 5.587265
• Molar Refractivity: 125.4872 cm^3
• Polarizability: 45.49964 Å^3
• Polar Surface Area: 54.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds