2-(3-ethoxyphenyl)-7,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 57079
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1cccc(c1)OCC)C(=O)O)C)C
• Canonical SMILES: CCOc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H19NO3/c1-4-24-15-7-5-6-14(10-15)18-11-17(20(22)23)16-9-8-12(2)13(3)19(16)21-18/h5-11H,4H2,1-3H3,(H,22,23)
• InChIKey: WWMMBNQMQRCFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxyphenyl)-7,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-ethoxyphenyl)-7,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(3-Ethoxyphenyl)-7,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD05175073
• PubChem SID: 162061842
• PubChem CID: 4386314

CALCULATED PROPERTIES

• Acid pKa: 3.598268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1325514
• LogD (pH = 7.4): 1.6975794
• Log P: 5.0475388
• Molar Refractivity: 93.2939 cm^3
• Polarizability: 38.16625 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