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

• ChemBase ID: 194553
• Molecular Formular: C27H23NO6
• Molecular Mass: 457.47462
• Monoisotopic Mass: 457.15253746
• SMILES: c12c(/c(=N/c3cc4c(OCO4)cc3)/cc(cc2OCC)c2cc3c(OCO3)cc2)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccc3c(c2)OCO3)/c2c1c(C)oc2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H23NO6/c1-4-29-25-11-18(17-5-7-21-23(10-17)32-13-30-21)9-20(26-15(2)34-16(3)27(25)26)28-19-6-8-22-24(12-19)33-14-31-22/h5-12H,4,13-14H2,1-3H3/b28-20+
• InChIKey: UZBFYYOUAJHGJB-VFCFBJKWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250463
• PubChem CID: 1591914

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.623843
• LogD (pH = 7.4): 4.6238756
• Log P: 4.623876
• Molar Refractivity: 129.9989 cm^3
• Polarizability: 48.053753 Å^3
• Polar Surface Area: 71.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds