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

• ChemBase ID: 198174
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c12c(c(c(c(c2)CN(C)C)O)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc(CN(C)C)c(c2C)O
• InChI: InChI=1S/C20H21NO4/c1-12-19(23)14(11-21(2)3)9-17-16(10-18(22)25-20(12)17)13-5-7-15(24-4)8-6-13/h5-10,23H,11H2,1-4H3
• InChIKey: CJLPBRABBONKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one

Database IDs

• PubChem SID: 164254084
• PubChem CID: 5417112

CALCULATED PROPERTIES

• Acid pKa: 6.994164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49363714
• LogD (pH = 7.4): 1.7797815
• Log P: 1.8669006
• Molar Refractivity: 107.1293 cm^3
• Polarizability: 37.214447 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