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

• ChemBase ID: 202046
• Molecular Formular: C26H26N2O3
• Molecular Mass: 414.49624
• Monoisotopic Mass: 414.1943427
• SMILES: c12c(/c(=N/c3c(N)cccc3)/cc(cc2OC)c2ccc(cc2)OCC)c(oc1C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c/c(=N\c2ccccc2N)/c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C26H26N2O3/c1-5-30-20-12-10-18(11-13-20)19-14-23(28-22-9-7-6-8-21(22)27)25-16(2)31-17(3)26(25)24(15-19)29-4/h6-15H,5,27H2,1-4H3/b28-23+
• InChIKey: MYGFNOQGJPCAOM-WEMUOSSPSA-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]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[(4E)-6-(4-ethoxyphenyl)-8-methoxy-1,3-dimethylcyclohepta[c]furan-4-ylidene]benzene-1,2-diamine

Database IDs

• PubChem SID: 164257956
• PubChem CID: 1762931

CALCULATED PROPERTIES

• Acid pKa: 19.210516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.390684
• LogD (pH = 7.4): 4.39081
• Log P: 4.390812
• Molar Refractivity: 129.6287 cm^3
• Polarizability: 46.783943 Å^3
• Polar Surface Area: 69.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds