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

• ChemBase ID: 201049
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)CN(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C20H21NO4/c1-12-18(13-7-5-6-8-17(13)24-4)19(23)14-9-10-16(22)15(11-21(2)3)20(14)25-12/h5-10,22H,11H2,1-4H3
• InChIKey: CVCZPHJLADEJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256959
• PubChem CID: 5417213

CALCULATED PROPERTIES

• Acid pKa: 5.297738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5448748
• LogD (pH = 7.4): 1.6117278
• Log P: 1.6845797
• Molar Refractivity: 98.5461 cm^3
• Polarizability: 37.27684 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds