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

• ChemBase ID: 186582
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: c12c(/c(=N/c3cc(ccc3)C)/cc(cc2OCC)c2cc(c(cc2)O)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2cccc(c2)C)/c2c1c(C)oc2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C27H27NO4/c1-6-31-25-15-20(19-10-11-23(29)24(14-19)30-5)13-22(26-17(3)32-18(4)27(25)26)28-21-9-7-8-16(2)12-21/h7-15,29H,6H2,1-5H3/b28-22+
• InChIKey: ILNUNXQXTHKJTB-XAYXJRQQSA-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]-2-methoxyphenol
• IUPAC Traditional name: 4-[(8E)-4-ethoxy-1,3-dimethyl-8-[(3-methylphenyl)imino]cyclohepta[c]furan-6-yl]-2-methoxyphenol

Database IDs

• PubChem SID: 164242492
• PubChem CID: 5581345

CALCULATED PROPERTIES

• Acid pKa: 9.8102865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.429531
• LogD (pH = 7.4): 5.4279194
• Log P: 5.4295936
• Molar Refractivity: 131.9504 cm^3
• Polarizability: 48.007225 Å^3
• Polar Surface Area: 64.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds