[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate

C19H16F3NO3 — CID 2715226

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO3/c20-19(21,22)15-8-3-6-14(11-15)18(25)26-12-17(24)23-10-4-7-13-5-1-2-9-16(13)23/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyQVGFNIYBZKBZOB-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.84
Rot. Bonds3

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 2715226) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID2715226
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(OCC(=O)N1CCCc2ccccc21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO3/c20-19(21,22)15-8-3-6-14(11-15)18(25)26-12-17(24)23-10-4-7-13-5-1-2-9-16(13)23/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyQVGFNIYBZKBZOB-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 2715226) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate is O=C(OCC(=O)N1CCCc2ccccc21)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is QVGFNIYBZKBZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c20-19(21,22)15-8-3-6-14(11-15)18(25)26-12-17(24)23-10-4-7-13-5-1-2-9-16(13)23/h1-3,5-6,8-9,11H,4,7,10,12H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 363.34 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2715226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).