4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butoxy}benzoic acid

• ChemBase ID: 124023
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: N1c2cc(ccc2CCC1=O)OCCCCOc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CCc2c(N1)cc(cc2)OCCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21NO5/c22-19-10-6-14-3-9-17(13-18(14)21-19)26-12-2-1-11-25-16-7-4-15(5-8-16)20(23)24/h3-5,7-9,13H,1-2,6,10-12H2,(H,21,22)(H,23,24)
• InChIKey: AOIBBXMLOIRGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butoxy}benzoic acid
• IUPAC Traditional name: 4-{4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butoxy}benzoic acid
• Synonyms: 4-(4-((2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy)butoxy)benzoic acid

Database IDs

• PubChem SID: 162218376
• PubChem CID: 49651943

CALCULATED PROPERTIES

• Acid pKa: 4.3624926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0716095
• LogD (pH = 7.4): 0.32127282
• Log P: 3.2379024
• Molar Refractivity: 97.9675 cm^3
• Polarizability: 36.9755 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true