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

• ChemBase ID: 60727
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: C1(=CC(Nc2c1cc(OC(=O)Cc1ccccc1)cc2)(C)C)C
• Canonical SMILES: O=C(Cc1ccccc1)Oc1ccc2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C20H21NO2/c1-14-13-20(2,3)21-18-10-9-16(12-17(14)18)23-19(22)11-15-7-5-4-6-8-15/h4-10,12-13,21H,11H2,1-3H3
• InChIKey: VHFBMAKHNZTQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00689670
• PubChem SID: 162026468
• PubChem CID: 818115

CALCULATED PROPERTIES

• Acid pKa: 19.297663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2257404
• LogD (pH = 7.4): 4.245062
• Log P: 4.245314
• Molar Refractivity: 94.3183 cm^3
• Polarizability: 35.656925 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false