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

• ChemBase ID: 192943
• Molecular Formular: C24H19NO4
• Molecular Mass: 385.41196
• Monoisotopic Mass: 385.13140809
• SMILES: c\1(=N/c2cc(cc(c2)C)C)/cc(oc2c1cc(cc2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1)/c(=N/c1cc(C)cc(c1)C)/cc(o2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H19NO4/c1-14-7-15(2)9-17(8-14)25-20-12-23(29-21-6-4-18(26)11-19(20)21)16-3-5-22-24(10-16)28-13-27-22/h3-12,26H,13H2,1-2H3/b25-20+
• InChIKey: RJZNKXPGEYCQDT-LKUDQCMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248853
• PubChem CID: 1427225

CALCULATED PROPERTIES

• Acid pKa: 8.890479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.475448
• LogD (pH = 7.4): 5.461921
• Log P: 5.4756546
• Molar Refractivity: 113.547 cm^3
• Polarizability: 42.09741 Å^3
• Polar Surface Area: 60.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds