4-[(4E)-4-[(3,5-dimethylphenyl)imino]-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-6-yl]phenol

• ChemBase ID: 186629
• Molecular Formular: C27H27NO3
• Molecular Mass: 413.50818
• Monoisotopic Mass: 413.19909373
• SMILES: c12c(/c(=N/c3cc(cc(c3)C)C)/cc(cc2OCC)c2ccc(cc2)O)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cc(C)cc(c2)C)/c2c1c(C)oc2C)c1ccc(cc1)O
• InChI: InChI=1S/C27H27NO3/c1-6-30-25-15-21(20-7-9-23(29)10-8-20)14-24(26-18(4)31-19(5)27(25)26)28-22-12-16(2)11-17(3)13-22/h7-15,29H,6H2,1-5H3/b28-24+
• InChIKey: XWOGAHNDSHUBIM-ZZIIXHQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4E)-4-[(3,5-dimethylphenyl)imino]-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-6-yl]phenol
• IUPAC Traditional name: 4-[(4E)-4-[(3,5-dimethylphenyl)imino]-8-ethoxy-1,3-dimethylcyclohepta[c]furan-6-yl]phenol

Database IDs

• PubChem SID: 164242539
• PubChem CID: 5581355

CALCULATED PROPERTIES

• Acid pKa: 9.340671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.100574
• LogD (pH = 7.4): 6.095765
• Log P: 6.1006866
• Molar Refractivity: 130.5284 cm^3
• Polarizability: 47.265648 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