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

• ChemBase ID: 185849
• Molecular Formular: C27H25NO5
• Molecular Mass: 443.4911
• Monoisotopic Mass: 443.17327291
• SMILES: c12c(/c(=N/c3cc4c(OCO4)cc3)/cc(cc2OCC)c2ccc(cc2)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc3c(c2)OCO3)/c2c1c(C)oc2C)c1ccc(cc1)OC
• InChI: InChI=1S/C27H25NO5/c1-5-30-25-13-19(18-6-9-21(29-4)10-7-18)12-22(26-16(2)33-17(3)27(25)26)28-20-8-11-23-24(14-20)32-15-31-23/h6-14H,5,15H2,1-4H3/b28-22+
• InChIKey: IWDMAOYMPVSLOW-XAYXJRQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241759
• PubChem CID: 1797959

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.8429375
• LogD (pH = 7.4): 4.842971
• Log P: 4.8429713
• Molar Refractivity: 130.6952 cm^3
• Polarizability: 48.095913 Å^3
• Polar Surface Area: 62.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds