methyl 2-(8-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)acetate

• ChemBase ID: 120203
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: n1(c2c(c(=O)cc1)cccc2OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ccc(=O)c2c1c(OC)ccc2
• InChI: InChI=1S/C13H13NO4/c1-17-11-5-3-4-9-10(15)6-7-14(13(9)11)8-12(16)18-2/h3-7H,8H2,1-2H3
• InChIKey: AOITUAFWGKFMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(8-methoxy-4-oxo-1,4-dihydroquinolin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(8-methoxy-4-oxoquinolin-1-yl)acetate
• Synonyms: methyl 2-(8-methoxy-4-oxoquinolin-1(4H)-yl)acetate

Database IDs

• PubChem SID: 162214556
• PubChem CID: 43840130

CALCULATED PROPERTIES

• Acid pKa: 16.54488
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2520684
• LogD (pH = 7.4): 1.2520684
• Log P: 1.2520684
• Molar Refractivity: 66.5704 cm^3
• Polarizability: 24.912153 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds