1-N-[(4E)-6-(3,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]benzene-1,2-diamine

• ChemBase ID: 192998
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: c12c(/c(=N/c3c(N)cccc3)/cc(cc2OCC)c2cc(c(cc2)OC)OC)c(oc1C)C
• Canonical SMILES: CCOc1cc(c/c(=N\c2ccccc2N)/c2c1c(C)oc2C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H28N2O4/c1-6-32-25-15-19(18-11-12-23(30-4)24(14-18)31-5)13-22(26-16(2)33-17(3)27(25)26)29-21-10-8-7-9-20(21)28/h7-15H,6,28H2,1-5H3/b29-22+
• InChIKey: XCGXHBROELKGQD-QUPMIFSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[(4E)-6-(3,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[(4E)-6-(3,4-dimethoxyphenyl)-8-ethoxy-1,3-dimethylcyclohepta[c]furan-4-ylidene]benzene-1,2-diamine

Database IDs

• PubChem SID: 164248908
• PubChem CID: 1427222

CALCULATED PROPERTIES

• Acid pKa: 19.210516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.23302
• LogD (pH = 7.4): 4.233139
• Log P: 4.2331405
• Molar Refractivity: 136.0919 cm^3
• Polarizability: 49.29546 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds