2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 2-methylprop-2-enoate

• ChemBase ID: 182903
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: C1(=CC(Nc2c1cc(OC(=O)C(=C)C)cc2)(C)C)C
• Canonical SMILES: CC(=C)C(=O)Oc1ccc2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C16H19NO2/c1-10(2)15(18)19-12-6-7-14-13(8-12)11(3)9-16(4,5)17-14/h6-9,17H,1H2,2-5H3
• InChIKey: IPFPWXSNYMVBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 2-methylprop-2-enoate
• IUPAC Traditional name: 2,2,4-trimethyl-1H-quinolin-6-yl 2-methylprop-2-enoate

Database IDs

• PubChem SID: 164238813
• PubChem CID: 3106294

CALCULATED PROPERTIES

• Acid pKa: 19.277029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7771251
• LogD (pH = 7.4): 3.7959063
• Log P: 3.796151
• Molar Refractivity: 78.6012 cm^3
• Polarizability: 29.491232 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds