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

• ChemBase ID: 198779
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c12c(c(=O)c(c(o1)C)c1ccccc1)ccc(c2CN(C)C)O
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(C)c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C19H19NO3/c1-12-17(13-7-5-4-6-8-13)18(22)14-9-10-16(21)15(11-20(2)3)19(14)23-12/h4-10,21H,11H2,1-3H3
• InChIKey: IVBPMCTZBKREST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254689
• PubChem CID: 5361814

CALCULATED PROPERTIES

• Acid pKa: 5.302776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7010236
• LogD (pH = 7.4): 1.7699133
• Log P: 1.8426448
• Molar Refractivity: 92.0829 cm^3
• Polarizability: 34.76313 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds