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

• ChemBase ID: 186417
• Molecular Formular: C28H29NO5
• Molecular Mass: 459.53356
• Monoisotopic Mass: 459.20457303
• SMILES: c12c(/c(=N/c3ccc(cc3)OC)/cc(cc2OCC)c2cc(c(cc2)O)OCC)c(oc1C)C
• Canonical SMILES: CCOc1cc(ccc1O)c1c/c(=N\c2ccc(cc2)OC)/c2c(c(c1)OCC)c(oc2C)C
• InChI: InChI=1S/C28H29NO5/c1-6-32-25-15-19(8-13-24(25)30)20-14-23(29-21-9-11-22(31-5)12-10-21)27-17(3)34-18(4)28(27)26(16-20)33-7-2/h8-16,30H,6-7H2,1-5H3/b29-23+
• InChIKey: KVCBWKKCNSTYDY-BYNJWEBRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242327
• PubChem CID: 5581321

CALCULATED PROPERTIES

• Acid pKa: 9.797405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.1151857
• LogD (pH = 7.4): 5.1135836
• Log P: 5.1153092
• Molar Refractivity: 138.121 cm^3
• Polarizability: 50.59691 Å^3
• Polar Surface Area: 73.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds