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

• ChemBase ID: 187485
• Molecular Formular: C28H28N2O5
• Molecular Mass: 472.53232
• Monoisotopic Mass: 472.19982201
• SMILES: c12c(/c(=N/c3ccc(NC(=O)C)cc3)/cc(cc2OCC)c2cc(c(cc2)O)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc(cc2)NC(=O)C)/c2c1c(C)oc2C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C28H28N2O5/c1-6-34-26-15-20(19-7-12-24(32)25(14-19)33-5)13-23(27-16(2)35-17(3)28(26)27)30-22-10-8-21(9-11-22)29-18(4)31/h7-15,32H,6H2,1-5H3,(H,29,31)/b30-23+
• InChIKey: SJGNYOWVKQJRFU-JJKYIXSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243395
• PubChem CID: 5574312

CALCULATED PROPERTIES

• Acid pKa: 9.810274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.153824
• LogD (pH = 7.4): 4.1522083
• Log P: 4.1538825
• Molar Refractivity: 141.7722 cm^3
• Polarizability: 51.11866 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds