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

• ChemBase ID: 197757
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c12c(c(ccc1c(cc(=O)o2)c1ccc(cc1)OC)O)CN(CC)CC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1oc(=O)cc2c1ccc(cc1)OC)CC
• InChI: InChI=1S/C21H23NO4/c1-4-22(5-2)13-18-19(23)11-10-16-17(12-20(24)26-21(16)18)14-6-8-15(25-3)9-7-14/h6-12,23H,4-5,13H2,1-3H3
• InChIKey: NBLRDSJLXRXMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253667
• PubChem CID: 5553668

CALCULATED PROPERTIES

• Acid pKa: 6.545175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0230508
• LogD (pH = 7.4): 2.0135505
• Log P: 2.0415564
• Molar Refractivity: 111.5853 cm^3
• Polarizability: 39.131935 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds