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

• ChemBase ID: 201899
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)CN(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(C)oc2c(c1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C21H23NO5/c1-12-19(13-6-9-17(25-4)18(10-13)26-5)20(24)14-7-8-16(23)15(11-22(2)3)21(14)27-12/h6-10,23H,11H2,1-5H3
• InChIKey: FKFKLNLGHYSBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257809
• PubChem CID: 5573947

CALCULATED PROPERTIES

• Acid pKa: 5.302554
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.385748
• LogD (pH = 7.4): 1.4545481
• Log P: 1.5272847
• Molar Refractivity: 105.0093 cm^3
• Polarizability: 39.797 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds