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

• ChemBase ID: 198845
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(C)C)oc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2CN(C)C)O
• InChI: InChI=1S/C19H19NO4/c1-20(2)10-14-16(21)9-8-13-18(22)15(11-24-19(13)14)12-6-4-5-7-17(12)23-3/h4-9,11,21H,10H2,1-3H3
• InChIKey: ZXEHNIGPWQUWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254755
• PubChem CID: 5348571

CALCULATED PROPERTIES

• Acid pKa: 5.3062983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3397768
• LogD (pH = 7.4): 1.410812
• Log P: 1.4830985
• Molar Refractivity: 92.727 cm^3
• Polarizability: 35.435673 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