8-[(dimethylamino)methyl]-7-hydroxy-3-(4-methoxyphenyl)-5-methyl-4H-chromen-4-one

• ChemBase ID: 217810
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c12c(c(=O)c(co2)c2ccc(cc2)OC)c(cc(c1CN(C)C)O)C
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(C)cc(c2CN(C)C)O
• InChI: InChI=1S/C20H21NO4/c1-12-9-17(22)15(10-21(2)3)20-18(12)19(23)16(11-25-20)13-5-7-14(24-4)8-6-13/h5-9,11,22H,10H2,1-4H3
• InChIKey: IDSZAAGALPBCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-7-hydroxy-3-(4-methoxyphenyl)-5-methyl-4H-chromen-4-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-7-hydroxy-3-(4-methoxyphenyl)-5-methylchromen-4-one

Database IDs

• PubChem SID: 164273720
• PubChem CID: 16407805

CALCULATED PROPERTIES

• Acid pKa: 5.4411774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7975757
• LogD (pH = 7.4): 1.9435838
• Log P: 2.0044997
• Molar Refractivity: 97.7682 cm^3
• Polarizability: 37.19895 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