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

• ChemBase ID: 186642
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: c12c(/c(=N/c3ccc(cc3)OCC)/cc(cc2OCC)c2ccc(cc2)O)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)OCC)/c2c1c(C)oc2C)c1ccc(cc1)O
• InChI: InChI=1S/C27H27NO4/c1-5-30-23-13-9-21(10-14-23)28-24-15-20(19-7-11-22(29)12-8-19)16-25(31-6-2)27-18(4)32-17(3)26(24)27/h7-16,29H,5-6H2,1-4H3/b28-24+
• InChIKey: QAOAQONRZVZMSP-ZZIIXHQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242552
• PubChem CID: 5581356

CALCULATED PROPERTIES

• Acid pKa: 9.340671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2728167
• LogD (pH = 7.4): 5.2680583
• Log P: 5.27298
• Molar Refractivity: 131.6578 cm^3
• Polarizability: 48.08226 Å^3
• Polar Surface Area: 64.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds