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

• ChemBase ID: 192913
• Molecular Formular: C24H19NO5
• Molecular Mass: 401.41136
• Monoisotopic Mass: 401.12632271
• SMILES: c\1(=N/c2ccc(cc2)OCC)/cc(oc2c1cc(cc2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOc1ccc(cc1)/N=c/1\cc(oc2c1cc(O)cc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H19NO5/c1-2-27-18-7-4-16(5-8-18)25-20-13-23(30-21-10-6-17(26)12-19(20)21)15-3-9-22-24(11-15)29-14-28-22/h3-13,26H,2,14H2,1H3/b25-20+
• InChIKey: RCUWSJZQCLZHTR-LKUDQCMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248823
• PubChem CID: 1427394

CALCULATED PROPERTIES

• Acid pKa: 8.89049
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.6477113
• LogD (pH = 7.4): 4.634215
• Log P: 4.6479483
• Molar Refractivity: 114.6764 cm^3
• Polarizability: 42.92717 Å^3
• Polar Surface Area: 69.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds