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

• ChemBase ID: 219626
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c12oc(=O)c(c(c2ccc(c1CN(C)C)O)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(=O)oc2c(c1C)ccc(c2CN(C)C)O
• InChI: InChI=1S/C21H23NO5/c1-12-14-7-8-16(23)15(11-22(2)3)20(14)27-21(24)19(12)13-6-9-17(25-4)18(10-13)26-5/h6-10,23H,11H2,1-5H3
• InChIKey: VNDOLVPXXSKIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275536
• PubChem CID: 7204951

CALCULATED PROPERTIES

• Acid pKa: 6.5584936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75355315
• LogD (pH = 7.4): 1.7498386
• Log P: 1.7499954
• Molar Refractivity: 103.7327 cm^3
• Polarizability: 39.884182 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