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

• ChemBase ID: 181715
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: C12=C(N(C(=O)CC1c1ccc(cc1)OC)c1ccc(C(=O)O)cc1)CCCC2=O
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)N(C2=C1C(=O)CCC2)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H21NO5/c1-29-17-11-7-14(8-12-17)18-13-21(26)24(19-3-2-4-20(25)22(18)19)16-9-5-15(6-10-16)23(27)28/h5-12,18H,2-4,13H2,1H3,(H,27,28)
• InChIKey: UEQZDZDZTHOFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methoxyphenyl)-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]benzoic acid
• IUPAC Traditional name: 4-[4-(4-methoxyphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid

Database IDs

• PubChem SID: 164237625
• PubChem CID: 3845976

CALCULATED PROPERTIES

• Acid pKa: 4.1061163
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4231832
• LogD (pH = 7.4): -0.26399416
• Log P: 2.83109
• Molar Refractivity: 108.1064 cm^3
• Polarizability: 40.917503 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds