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

• ChemBase ID: 193216
• Molecular Formular: C24H19NO4
• Molecular Mass: 385.41196
• Monoisotopic Mass: 385.13140809
• SMILES: c\1(=N/c2c(cc(cc2)C)C)/cc(oc2c1cc(cc2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)/N=c/1\cc(oc2c1cc(O)cc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H19NO4/c1-14-3-6-19(15(2)9-14)25-20-12-23(29-21-8-5-17(26)11-18(20)21)16-4-7-22-24(10-16)28-13-27-22/h3-12,26H,13H2,1-2H3/b25-20+
• InChIKey: IEAYSWRRINZSCV-LKUDQCMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249126
• PubChem CID: 1426929

CALCULATED PROPERTIES

• Acid pKa: 8.890422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.475389
• LogD (pH = 7.4): 5.461919
• Log P: 5.4756546
• Molar Refractivity: 113.547 cm^3
• Polarizability: 42.0978 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