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

• ChemBase ID: 200502
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(C)C)oc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C19H19NO4/c1-20(2)10-15-17(21)9-8-14-18(22)16(11-24-19(14)15)12-4-6-13(23-3)7-5-12/h4-9,11,21H,10H2,1-3H3
• InChIKey: ONLJPOVJEBGINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256412
• PubChem CID: 5417190

CALCULATED PROPERTIES

• Acid pKa: 5.3114853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3381938
• LogD (pH = 7.4): 1.4113476
• Log P: 1.4835097
• Molar Refractivity: 92.727 cm^3
• Polarizability: 35.433327 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