1-N-[(4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]-4-N-phenylbenzene-1,4-diamine

• ChemBase ID: 202214
• Molecular Formular: C32H30N2O3
• Molecular Mass: 490.5922
• Monoisotopic Mass: 490.22564283
• SMILES: c12c(/c(=N/c3ccc(Nc4ccccc4)cc3)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c/c(=N\c2ccc(cc2)Nc2ccccc2)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C32H30N2O3/c1-5-36-28-17-11-23(12-18-28)24-19-29(31-21(2)37-22(3)32(31)30(20-24)35-4)34-27-15-13-26(14-16-27)33-25-9-7-6-8-10-25/h6-20,33H,5H2,1-4H3/b34-29+
• InChIKey: PULISYDZMFHFRX-RIHQVDFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258124
• PubChem CID: 1763504

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.6592965
• LogD (pH = 7.4): 6.659659
• Log P: 6.659663
• Molar Refractivity: 153.4145 cm^3
• Polarizability: 56.39634 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds