8-[(dimethylamino)methyl]-7-hydroxy-5-methoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 218597
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c12c(c(=O)cc(o2)c2ccccc2)c(cc(c1CN(C)C)O)OC
• Canonical SMILES: COc1cc(O)c(c2c1c(=O)cc(o2)c1ccccc1)CN(C)C
• InChI: InChI=1S/C19H19NO4/c1-20(2)11-13-14(21)9-17(23-3)18-15(22)10-16(24-19(13)18)12-7-5-4-6-8-12/h4-10,21H,11H2,1-3H3
• InChIKey: DZMCYZBSYGOKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-7-hydroxy-5-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-7-hydroxy-5-methoxy-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164274507
• PubChem CID: 16408551

CALCULATED PROPERTIES

• Acid pKa: 5.4157786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97128385
• LogD (pH = 7.4): 1.0610645
• Log P: 1.1450797
• Molar Refractivity: 93.958 cm^3
• Polarizability: 35.435616 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