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

• ChemBase ID: 187441
• Molecular Formular: C23H17NO4
• Molecular Mass: 371.38538
• Monoisotopic Mass: 371.11575803
• SMILES: c\1(=N/c2ccc(cc2)C)/cc(oc2c1cc(cc2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(cc1)/N=c/1\cc(oc2c1cc(O)cc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H17NO4/c1-14-2-5-16(6-3-14)24-19-12-22(28-20-9-7-17(25)11-18(19)20)15-4-8-21-23(10-15)27-13-26-21/h2-12,25H,13H2,1H3/b24-19+
• InChIKey: ILQNKENDCUBZRV-LYBHJNIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243351
• PubChem CID: 1764643

CALCULATED PROPERTIES

• Acid pKa: 8.890489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9620075
• LogD (pH = 7.4): 4.9484997
• Log P: 4.962233
• Molar Refractivity: 108.5058 cm^3
• Polarizability: 40.33205 Å^3
• Polar Surface Area: 60.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds