6-butyl-2-(3,4-dimethoxyphenyl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 119136
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: n1c2c(c(cc1c1cc(c(cc1)OC)OC)C(=O)O)cc(cc2C)CCCC
• Canonical SMILES: CCCCc1cc(C)c2c(c1)c(cc(n2)c1ccc(c(c1)OC)OC)C(=O)O
• InChI: InChI=1S/C23H25NO4/c1-5-6-7-15-10-14(2)22-17(11-15)18(23(25)26)13-19(24-22)16-8-9-20(27-3)21(12-16)28-4/h8-13H,5-7H2,1-4H3,(H,25,26)
• InChIKey: QDQCWCWBAMFZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-2-(3,4-dimethoxyphenyl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-butyl-2-(3,4-dimethoxyphenyl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 6-butyl-2-(3,4-dimethoxyphenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162107331
• PubChem CID: 1738180

CALCULATED PROPERTIES

• Acid pKa: 3.601346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9608498
• LogD (pH = 7.4): 2.5199883
• Log P: 5.8667655
• Molar Refractivity: 108.8115 cm^3
• Polarizability: 44.342422 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds