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

• ChemBase ID: 196762
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c12c(c(ccc1c(cc(=O)o2)c1ccc(cc1)OC)O)CN(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2CN(C)C)O
• InChI: InChI=1S/C19H19NO4/c1-20(2)11-16-17(21)9-8-14-15(10-18(22)24-19(14)16)12-4-6-13(23-3)7-5-12/h4-10,21H,11H2,1-3H3
• InChIKey: SYQNMKJNHOOKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252672
• PubChem CID: 5417105

CALCULATED PROPERTIES

• Acid pKa: 6.5408044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39205518
• LogD (pH = 7.4): 1.3748206
• Log P: 1.3721721
• Molar Refractivity: 102.0881 cm^3
• Polarizability: 35.44815 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