[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

C22H15BrF3NO5S — CID 2413634

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)OCC(=O)c1ccc(Br)s1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15BrF3NO5S/c23-19-9-8-18(33-19)16(28)11-32-21(30)15-6-1-2-7-17(15)31-12-20(29)27-14-5-3-4-13(10-14)22(24,25)26/h1-10H,11-12H2,(H,27,29)
InChIKeyWRMAFUPYTNKRPB-UHFFFAOYSA-N
MW542.33 g/mol
LogP5.59
Rot. Bonds8

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 2413634) has the molecular formula C22H15BrF3NO5S and a molecular weight of 542.33 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
PubChem CID2413634
Molecular FormulaC22H15BrF3NO5S
Molecular Weight542.33 g/mol
Exact Mass540.98
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)OCC(=O)c1ccc(Br)s1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15BrF3NO5S/c23-19-9-8-18(33-19)16(28)11-32-21(30)15-6-1-2-7-17(15)31-12-20(29)27-14-5-3-4-13(10-14)22(24,25)26/h1-10H,11-12H2,(H,27,29)
InChIKeyWRMAFUPYTNKRPB-UHFFFAOYSA-N
XLogP5.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.33
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate with MolForge

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4856332
2-(2-acetylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112781566
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3362785
1-(5-bromothiophen-2-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 60624529
[(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2513576
2-(4-bromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1177163
2-(2-bromo-4-chlorophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7900662
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate
CID 8854856
N-(3-chloro-2-methylphenyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 1313623
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4260548
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42966409

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (CID 2413634) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is O=C(COc1ccccc1C(=O)OCC(=O)c1ccc(Br)s1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The InChIKey is WRMAFUPYTNKRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3NO5S/c23-19-9-8-18(33-19)16(28)11-32-21(30)15-6-1-2-7-17(15)31-12-20(29)27-14-5-3-4-13(10-14)22(24,25)26/h1-10H,11-12H2,(H,27,29).
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 542.33 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 2413634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).