2,2,4-trimethyl-1,2-dihydroquinolin-6-yl benzoate

• ChemBase ID: 61158
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: C1(=CC(Nc2c1cc(OC(=O)c1ccccc1)cc2)(C)C)C
• Canonical SMILES: CC1=CC(C)(C)Nc2c1cc(cc2)OC(=O)c1ccccc1
• InChI: InChI=1S/C19H19NO2/c1-13-12-19(2,3)20-17-10-9-15(11-16(13)17)22-18(21)14-7-5-4-6-8-14/h4-12,20H,1-3H3
• InChIKey: OEEHFISDBQJLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2-dihydroquinolin-6-yl benzoate
• IUPAC Traditional name: 2,2,4-trimethyl-1H-quinolin-6-yl benzoate
• Synonyms: 2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl benzoate

Database IDs

• MDL Number: MFCD00809935
• PubChem SID: 162026899
• PubChem CID: 687406

CALCULATED PROPERTIES

• Acid pKa: 19.265265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.446429
• LogD (pH = 7.4): 4.4649076
• Log P: 4.4651484
• Molar Refractivity: 90.2669 cm^3
• Polarizability: 33.78355 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false