(4Z)-2-(2H-1,3-benzodioxol-5-yl)-4-[(2,4-dimethoxyphenyl)imino]-4H-chromen-6-ol

• ChemBase ID: 187087
• Molecular Formular: C24H19NO6
• Molecular Mass: 417.41076
• Monoisotopic Mass: 417.12123733
• SMILES: c\1(=N\c2c(cc(cc2)OC)OC)/cc(oc2c1cc(cc2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c(c1)OC)/N=c\1/cc(oc2c1cc(O)cc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H19NO6/c1-27-16-5-6-18(23(11-16)28-2)25-19-12-22(31-20-8-4-15(26)10-17(19)20)14-3-7-21-24(9-14)30-13-29-21/h3-12,26H,13H2,1-2H3/b25-19-
• InChIKey: SHZMSOOWTATCFZ-PLRJNAJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-2-(2H-1,3-benzodioxol-5-yl)-4-[(2,4-dimethoxyphenyl)imino]-4H-chromen-6-ol
• IUPAC Traditional name: (4Z)-2-(2H-1,3-benzodioxol-5-yl)-4-[(2,4-dimethoxyphenyl)imino]chromen-6-ol

Database IDs

• PubChem SID: 164242997
• PubChem CID: 1427230

CALCULATED PROPERTIES

• Acid pKa: 8.889796
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.1332903
• LogD (pH = 7.4): 4.1197147
• Log P: 4.133469
• Molar Refractivity: 116.391 cm^3
• Polarizability: 43.616016 Å^3
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds