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

• ChemBase ID: 200886
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(CC)CC)oc1)c1ccc(cc1)OC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C21H23NO4/c1-4-22(5-2)12-17-19(23)11-10-16-20(24)18(13-26-21(16)17)14-6-8-15(25-3)9-7-14/h6-11,13,23H,4-5,12H2,1-3H3
• InChIKey: KNRXSTDMMKZVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256796
• PubChem CID: 5582016

CALCULATED PROPERTIES

• Acid pKa: 5.314176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.999509
• LogD (pH = 7.4): 2.1652906
• Log P: 2.1878302
• Molar Refractivity: 102.2242 cm^3
• Polarizability: 39.117035 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