6,8-dimethyl-2-[2-(propan-2-yloxy)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25454
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: n1c(cc(c2c1c(cc(c2)C)C)C(=O)O)c1c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C21H21NO3/c1-12(2)25-19-8-6-5-7-15(19)18-11-17(21(23)24)16-10-13(3)9-14(4)20(16)22-18/h5-12H,1-4H3,(H,23,24)
• InChIKey: GRDIVGHGBYMSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-[2-(propan-2-yloxy)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-isopropoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(2-Isopropoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420084
• PubChem SID: 160988761
• PubChem CID: 25218886

CALCULATED PROPERTIES

• Acid pKa: 3.591782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.558534
• LogD (pH = 7.4): 2.117415
• Log P: 5.4641137
• Molar Refractivity: 97.7127 cm^3
• Polarizability: 40.01644 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false