ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate

C14H9F6NO3 — CID 2737156

IUPACethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1=O
InChIInChI=1S/C14H9F6NO3/c1-2-24-12(23)7-5-21-9-4-6(13(15,16)17)3-8(14(18,19)20)10(9)11(7)22/h3-5H,2H2,1H3,(H,21,22)
InChIKeyJQOVUCWBEJXIOS-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.74
Rot. Bonds2

About ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate

ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate (PubChem CID 2737156) has the molecular formula C14H9F6NO3 and a molecular weight of 353.22 g/mol. Its IUPAC name is ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate
PubChem CID2737156
Molecular FormulaC14H9F6NO3
Molecular Weight353.22 g/mol
Exact Mass353.05
IUPAC Nameethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1=O
InChIInChI=1S/C14H9F6NO3/c1-2-24-12(23)7-5-21-9-4-6(13(15,16)17)3-8(14(18,19)20)10(9)11(7)22/h3-5H,2H2,1H3,(H,21,22)
InChIKeyJQOVUCWBEJXIOS-UHFFFAOYSA-N
XLogP3.74
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate (CID 2737156) is ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1=O.
What is the InChIKey of ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate?
The InChIKey is JQOVUCWBEJXIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO3/c1-2-24-12(23)7-5-21-9-4-6(13(15,16)17)3-8(14(18,19)20)10(9)11(7)22/h3-5H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate?
ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate has a molecular weight of 353.22 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5,7-bis(trifluoromethyl)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2737156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).