4-(2,5-dioxo-4-phenyl-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl)benzoic acid

• ChemBase ID: 228310
• Molecular Formular: C22H19NO4
• Molecular Mass: 361.39056
• Monoisotopic Mass: 361.13140809
• SMILES: C12=C(N(C(=O)CC1c1ccccc1)c1ccc(C(=O)O)cc1)CCCC2=O
• Canonical SMILES: O=C1CC(c2ccccc2)C2=C(N1c1ccc(cc1)C(=O)O)CCCC2=O
• InChI: InChI=1S/C22H19NO4/c24-19-8-4-7-18-21(19)17(14-5-2-1-3-6-14)13-20(25)23(18)16-11-9-15(10-12-16)22(26)27/h1-3,5-6,9-12,17H,4,7-8,13H2,(H,26,27)
• InChIKey: YKOQJZBGSAHKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dioxo-4-phenyl-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(2,5-dioxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl)benzoic acid
• Synonyms: 4-(2,5-Dioxo-4-phenyl-3,4,5,6,7,8-hexahydro-2H-quinolin-1-yl)-benzoic acid

Database IDs

• CAS Number: 132600-15-8
• MDL Number: MFCD06660554
• PubChem SID: 164284220
• PubChem CID: 3705383

CALCULATED PROPERTIES

• Acid pKa: 4.1061163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5808545
• LogD (pH = 7.4): -0.1063229
• Log P: 2.9887614
• Molar Refractivity: 101.6432 cm^3
• Polarizability: 38.38897 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%