8-[(dimethylamino)methyl]-7-hydroxy-3-(4-methoxyphenyl)-2H-chromen-2-one

• ChemBase ID: 219377
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1(=O)oc2c(c(ccc2cc1c1ccc(cc1)OC)O)CN(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(c(c2oc1=O)CN(C)C)O
• InChI: InChI=1S/C19H19NO4/c1-20(2)11-16-17(21)9-6-13-10-15(19(22)24-18(13)16)12-4-7-14(23-3)8-5-12/h4-10,21H,11H2,1-3H3
• InChIKey: KZCBOUHIFTXFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-7-hydroxy-3-(4-methoxyphenyl)-2H-chromen-2-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-7-hydroxy-3-(4-methoxyphenyl)chromen-2-one

Database IDs

• PubChem SID: 164275287
• PubChem CID: 5522462

CALCULATED PROPERTIES

• Acid pKa: 6.593298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58583564
• LogD (pH = 7.4): 1.608284
• Log P: 1.6126806
• Molar Refractivity: 92.9875 cm^3
• Polarizability: 35.521748 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds