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

• ChemBase ID: 187181
• Molecular Formular: C28H29NO4
• Molecular Mass: 443.53416
• Monoisotopic Mass: 443.20965841
• SMILES: c12c(/c(=N/c3c(cc(cc3)C)C)/cc(cc2OCC)c2cc(c(cc2)O)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2C)C)/c2c1c(C)oc2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C28H29NO4/c1-7-32-26-15-21(20-9-11-24(30)25(14-20)31-6)13-23(27-18(4)33-19(5)28(26)27)29-22-10-8-16(2)12-17(22)3/h8-15,30H,7H2,1-6H3/b29-23+
• InChIKey: NIGPNYPMELFVPR-BYNJWEBRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243091
• PubChem CID: 5573048

CALCULATED PROPERTIES

• Acid pKa: 9.810285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9428477
• LogD (pH = 7.4): 5.9413395
• Log P: 5.943015
• Molar Refractivity: 136.9916 cm^3
• Polarizability: 49.77303 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