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

• ChemBase ID: 199703
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c12c(c(=O)c(c(o1)C)c1ccc(cc1)OC)ccc(c2CN(C)C)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C20H21NO4/c1-12-18(13-5-7-14(24-4)8-6-13)19(23)15-9-10-17(22)16(11-21(2)3)20(15)25-12/h5-10,22H,11H2,1-4H3
• InChIKey: XMPBIJOGTMRQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255613
• PubChem CID: 5417162

CALCULATED PROPERTIES

• Acid pKa: 5.302937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5433042
• LogD (pH = 7.4): 1.6122581
• Log P: 1.6849864
• Molar Refractivity: 98.5461 cm^3
• Polarizability: 37.274487 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