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

• ChemBase ID: 187197
• Molecular Formular: C23H17NO5
• Molecular Mass: 387.38478
• Monoisotopic Mass: 387.11067265
• SMILES: c\1(=N\c2ccc(cc2)OC)/cc(oc2c1cc(cc2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)/N=c\1/cc(oc2c1cc(O)cc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H17NO5/c1-26-17-6-3-15(4-7-17)24-19-12-22(29-20-9-5-16(25)11-18(19)20)14-2-8-21-23(10-14)28-13-27-21/h2-12,25H,13H2,1H3/b24-19-
• InChIKey: NNCNDZADQVJAQA-CLCOLTQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243107
• PubChem CID: 1757380

CALCULATED PROPERTIES

• Acid pKa: 8.89049
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.290902
• LogD (pH = 7.4): 4.277407
• Log P: 4.2911406
• Molar Refractivity: 109.9278 cm^3
• Polarizability: 41.08698 Å^3
• Polar Surface Area: 69.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds