N-[(4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 200260
• Molecular Formular: C27H25NO5
• Molecular Mass: 443.4911
• Monoisotopic Mass: 443.17327291
• SMILES: c12c(/c(=N/c3cc4c(OCO4)cc3)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c/c(=N\c2ccc3c(c2)OCO3)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C27H25NO5/c1-5-30-21-9-6-18(7-10-21)19-12-22(28-20-8-11-23-24(14-20)32-15-31-23)26-16(2)33-17(3)27(26)25(13-19)29-4/h6-14H,5,15H2,1-4H3/b28-22+
• InChIKey: ZFHKKJWKQHHWCV-XAYXJRQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-[(4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-ylidene]-2H-1,3-benzodioxol-5-amine

Database IDs

• PubChem SID: 164256170
• PubChem CID: 3642230

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8429375
• LogD (pH = 7.4): 4.842971
• Log P: 4.8429713
• Molar Refractivity: 130.6952 cm^3
• Polarizability: 48.09578 Å^3
• Polar Surface Area: 62.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds