2,7,7-trimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

• ChemBase ID: 183211
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c1(c(c2c(nc1C)CC(CC2=O)(C)C)c1ccccc1)C(=O)O
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(c1ccccc1)c(c(n2)C)C(=O)O
• InChI: InChI=1S/C19H19NO3/c1-11-15(18(22)23)16(12-7-5-4-6-8-12)17-13(20-11)9-19(2,3)10-14(17)21/h4-8H,9-10H2,1-3H3,(H,22,23)
• InChIKey: JZLMPSDKOSFIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,7-trimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 164239121
• PubChem CID: 778088

CALCULATED PROPERTIES

• Acid pKa: 2.2177155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9406082
• LogD (pH = 7.4): -0.40997416
• Log P: 1.8261569
• Molar Refractivity: 87.7536 cm^3
• Polarizability: 34.85171 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds