6-ethyl-2-(3-methoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 57044
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: c1(ccc2c(c1)c(cc(n2)c1cccc(c1)OC)C(=O)O)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C19H17NO3/c1-3-12-7-8-17-15(9-12)16(19(21)22)11-18(20-17)13-5-4-6-14(10-13)23-2/h4-11H,3H2,1-2H3,(H,21,22)
• InChIKey: YWFZEXWHQUJOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-(3-methoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-ethyl-2-(3-methoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 6-Ethyl-2-(3-methoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422024
• PubChem SID: 162061807
• PubChem CID: 1531680

CALCULATED PROPERTIES

• Acid pKa: 3.5831835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7003603
• LogD (pH = 7.4): 1.2696031
• Log P: 4.6218777
• Molar Refractivity: 88.1051 cm^3
• Polarizability: 36.400066 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false