N-(4-{[(4E)-8-ethoxy-6-(4-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide

• ChemBase ID: 185653
• Molecular Formular: C28H28N2O4
• Molecular Mass: 456.53292
• Monoisotopic Mass: 456.20490739
• SMILES: c12c(/c(=N/c3ccc(NC(=O)C)cc3)/cc(cc2OCC)c2ccc(cc2)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)NC(=O)C)/c2c1c(C)oc2C)c1ccc(cc1)OC
• InChI: InChI=1S/C28H28N2O4/c1-6-33-26-16-21(20-7-13-24(32-5)14-8-20)15-25(27-17(2)34-18(3)28(26)27)30-23-11-9-22(10-12-23)29-19(4)31/h7-16H,6H2,1-5H3,(H,29,31)/b30-25+
• InChIKey: UOQLRECAWDQRGF-QCWLDUFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(4E)-8-ethoxy-6-(4-methoxyphenyl)-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(4E)-8-ethoxy-6-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]furan-4-ylidene]amino}phenyl)acetamide

Database IDs

• PubChem SID: 164241563
• PubChem CID: 1797749

CALCULATED PROPERTIES

• Acid pKa: 14.349883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4574094
• LogD (pH = 7.4): 4.4574475
• Log P: 4.457448
• Molar Refractivity: 139.7913 cm^3
• Polarizability: 50.512627 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds