2-(4-methoxyphenyl)-3,6-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25503
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: n1c(c(c(c2c1ccc(c2)C)C(=O)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2ccc(cc2c(c1C)C(=O)O)C
• InChI: InChI=1S/C19H17NO3/c1-11-4-9-16-15(10-11)17(19(21)22)12(2)18(20-16)13-5-7-14(23-3)8-6-13/h4-10H,1-3H3,(H,21,22)
• InChIKey: HNSYDHWFVDPVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-3,6-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-3,6-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Methoxyphenyl)-3,6-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03074395
• PubChem SID: 160988810
• PubChem CID: 3448632

CALCULATED PROPERTIES

• Acid pKa: 3.4489021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5921063
• LogD (pH = 7.4): 1.2850435
• Log P: 4.478025
• Molar Refractivity: 88.5453 cm^3
• Polarizability: 36.31541 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false