1-N-[(4E)-2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-ylidene]benzene-1,2-diamine

• ChemBase ID: 201852
• Molecular Formular: C22H16N2O3
• Molecular Mass: 356.37404
• Monoisotopic Mass: 356.11609238
• SMILES: c\1(=N/c2c(N)cccc2)/cc(oc2c1cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1ccccc1/N=c/1\cc(oc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H16N2O3/c23-16-6-2-3-7-17(16)24-18-12-21(27-19-8-4-1-5-15(18)19)14-9-10-20-22(11-14)26-13-25-20/h1-12H,13,23H2/b24-18+
• InChIKey: NJECYTXSGVBINM-HKOYGPOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[(4E)-2-(2H-1,3-benzodioxol-5-yl)-4H-chromen-4-ylidene]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[(4E)-2-(2H-1,3-benzodioxol-5-yl)chromen-4-ylidene]benzene-1,2-diamine

Database IDs

• PubChem SID: 164257762
• PubChem CID: 1285705

CALCULATED PROPERTIES

• Acid pKa: 19.205984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9233327
• LogD (pH = 7.4): 3.9234498
• Log P: 3.9234512
• Molar Refractivity: 106.1841 cm^3
• Polarizability: 39.10896 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds