8-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-hydroxy-4-(4-methoxyphenyl)-2H-chromen-2-one hydrochloride

• ChemBase ID: 216538
• Molecular Formular: C26H26ClNO6
• Molecular Mass: 483.94074
• Monoisotopic Mass: 483.14486524
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1CNCc1cc(c(cc1)OC)OC)O.Cl
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2CNCc1ccc(c(c1)OC)OC)O.Cl
• InChI: InChI=1S/C26H25NO6.ClH/c1-30-18-7-5-17(6-8-18)20-13-25(29)33-26-19(20)9-10-22(28)21(26)15-27-14-16-4-11-23(31-2)24(12-16)32-3;/h4-13,27-28H,14-15H2,1-3H3;1H
• InChIKey: ONLCHWLBKIQLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-hydroxy-4-(4-methoxyphenyl)-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 8-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-hydroxy-4-(4-methoxyphenyl)chromen-2-one hydrochloride

Database IDs

• PubChem SID: 164272448
• PubChem CID: 44668185

CALCULATED PROPERTIES

• Acid pKa: 6.545121
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5797585
• LogD (pH = 7.4): 2.568262
• Log P: 2.5937378
• Molar Refractivity: 134.3324 cm^3
• Polarizability: 48.23667 Å^3
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds