dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate

C14H10F3NO5 — CID 18929856

IUPACdimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate
SMILESCOC(=O)c1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1C(=O)OC
InChIInChI=1S/C14H10F3NO5/c1-22-12(20)9-10(13(21)23-2)18-8-5-6(14(15,16)17)3-4-7(8)11(9)19/h3-5H,1-2H3,(H,18,19)
InChIKeyAKVYWURTWJYRRN-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.12
Rot. Bonds2

About dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate

dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate (PubChem CID 18929856) has the molecular formula C14H10F3NO5 and a molecular weight of 329.23 g/mol. Its IUPAC name is dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate
PubChem CID18929856
Molecular FormulaC14H10F3NO5
Molecular Weight329.23 g/mol
Exact Mass329.05
IUPAC Namedimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate
SMILESCOC(=O)c1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1C(=O)OC
InChIInChI=1S/C14H10F3NO5/c1-22-12(20)9-10(13(21)23-2)18-8-5-6(14(15,16)17)3-4-7(8)11(9)19/h3-5H,1-2H3,(H,18,19)
InChIKeyAKVYWURTWJYRRN-UHFFFAOYSA-N
XLogP2.12
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 155519157
methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
CID 614749
methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 22017497
dimethyl 7-fluoro-6-methyl-4-oxo-1H-quinoline-2,3-dicarboxylate
CID 134913493
methyl 6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 135386772
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 115050494
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 2741057
ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 142432557
3-chloro-2-methyl-7-(trifluoromethyl)-1H-quinolin-4-one
CID 121236449
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094
methyl 3-oxo-3-[6-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 82667620
methyl 4-[1-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 169207391

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate (CID 18929856) is dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate is COC(=O)c1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1C(=O)OC.
What is the InChIKey of dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate?
The InChIKey is AKVYWURTWJYRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO5/c1-22-12(20)9-10(13(21)23-2)18-8-5-6(14(15,16)17)3-4-7(8)11(9)19/h3-5H,1-2H3,(H,18,19).
What are the key properties of dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate?
dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate has a molecular weight of 329.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate is sourced from PubChem (CID 18929856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).