1-N-[(4E)-2-(3,4-dimethoxyphenyl)-4H-chromen-4-ylidene]benzene-1,2-diamine

• ChemBase ID: 195167
• Molecular Formular: C23H20N2O3
• Molecular Mass: 372.4165
• Monoisotopic Mass: 372.14739251
• SMILES: c\1(=N/c2c(N)cccc2)/cc(oc2c1cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c/c(=N\c2ccccc2N)/c2c(o1)cccc2
• InChI: InChI=1S/C23H20N2O3/c1-26-21-12-11-15(13-23(21)27-2)22-14-19(16-7-3-6-10-20(16)28-22)25-18-9-5-4-8-17(18)24/h3-14H,24H2,1-2H3/b25-19+
• InChIKey: QSJGWLQOSNECNG-NCELDCMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[(4E)-2-(3,4-dimethoxyphenyl)-4H-chromen-4-ylidene]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[(4E)-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]benzene-1,2-diamine

Database IDs

• PubChem SID: 164251077
• PubChem CID: 1798819

CALCULATED PROPERTIES

• Acid pKa: 19.205984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9847555
• LogD (pH = 7.4): 3.9848738
• Log P: 3.9848752
• Molar Refractivity: 113.3436 cm^3
• Polarizability: 41.688004 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds