7-(4-methoxyphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase ID: 60747
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(C1)[nH]c(=O)c(c2)C(=O)O
• InChI: InChI=1S/C17H15NO5/c1-23-11-4-2-9(3-5-11)10-6-14-12(15(19)7-10)8-13(17(21)22)16(20)18-14/h2-5,8,10H,6-7H2,1H3,(H,18,20)(H,21,22)
• InChIKey: CROVLYZKVXXNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methoxyphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 7-(4-Methoxyphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09785542
• PubChem SID: 162026488
• PubChem CID: 17036316

CALCULATED PROPERTIES

• Acid pKa: 3.7444067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6071311
• LogD (pH = 7.4): -2.1383853
• Log P: 1.1487726
• Molar Refractivity: 83.3435 cm^3
• Polarizability: 31.16666 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false