(2-hydroxyquinolin-3-yl)methyl 4-methoxybenzoate

• ChemBase ID: 196102
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: n1c(c(cc2c1cccc2)COC(=O)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(=O)OCc1cc2ccccc2nc1O
• InChI: InChI=1S/C18H15NO4/c1-22-15-8-6-12(7-9-15)18(21)23-11-14-10-13-4-2-3-5-16(13)19-17(14)20/h2-10H,11H2,1H3,(H,19,20)
• InChIKey: NOTAJQNFWFLWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyquinolin-3-yl)methyl 4-methoxybenzoate
• IUPAC Traditional name: (2-hydroxyquinolin-3-yl)methyl 4-methoxybenzoate

Database IDs

• PubChem SID: 164252012
• PubChem CID: 907264

CALCULATED PROPERTIES

• Acid pKa: 11.0022335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9920313
• LogD (pH = 7.4): 3.9919639
• Log P: 3.9920714
• Molar Refractivity: 85.3748 cm^3
• Polarizability: 34.07209 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds