ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate

C13H10F3NO4 — CID 723202

IUPACethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C13H10F3NO4/c1-2-20-12(19)9-6-17-10-4-3-7(21-13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
InChIKeyFLAKCZOPSFMNJL-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.60
Rot. Bonds3

About ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate

ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate (PubChem CID 723202) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate
PubChem CID723202
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Nameethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C13H10F3NO4/c1-2-20-12(19)9-6-17-10-4-3-7(21-13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18)
InChIKeyFLAKCZOPSFMNJL-UHFFFAOYSA-N
XLogP2.60
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate (CID 723202) is ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2ccc(OC(F)(F)F)cc2c1=O.
What is the InChIKey of ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate?
The InChIKey is FLAKCZOPSFMNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-2-20-12(19)9-6-17-10-4-3-7(21-13(14,15)16)5-8(10)11(9)18/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate?
ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate has a molecular weight of 301.22 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-6-(trifluoromethoxy)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 723202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).