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

• ChemBase ID: 186794
• Molecular Formular: C29H31NO4
• Molecular Mass: 457.56074
• Monoisotopic Mass: 457.22530848
• SMILES: c12c(/c(=N/c3cc(c(cc3)C)C)/cc(cc2OCC)c2cc(c(cc2)O)OCC)c(oc1C)C
• Canonical SMILES: CCOc1cc(ccc1O)c1c/c(=N\c2ccc(c(c2)C)C)/c2c(c(c1)OCC)c(oc2C)C
• InChI: InChI=1S/C29H31NO4/c1-7-32-26-15-21(10-12-25(26)31)22-14-24(30-23-11-9-17(3)18(4)13-23)28-19(5)34-20(6)29(28)27(16-22)33-8-2/h9-16,31H,7-8H2,1-6H3/b30-24+
• InChIKey: GCGPVRMXCXUQFI-BGABXYSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242704
• PubChem CID: 5863346

CALCULATED PROPERTIES

• Acid pKa: 9.797404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2997074
• LogD (pH = 7.4): 6.2980976
• Log P: 6.2998233
• Molar Refractivity: 141.7402 cm^3
• Polarizability: 51.61543 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