[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

C24H16F6N2O5 — CID 2407813

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESO=C(COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F6N2O5/c25-17-8-9-18(22(27)21(17)26)32-20(34)12-37-23(35)13-4-6-16(7-5-13)36-11-19(33)31-15-3-1-2-14(10-15)24(28,29)30/h1-10H,11-12H2,(H,31,33)(H,32,34)
InChIKeyYTAUTIYTFXSIFV-UHFFFAOYSA-N
MW526.39 g/mol
LogP4.94
Rot. Bonds8

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 2407813) has the molecular formula C24H16F6N2O5 and a molecular weight of 526.39 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
PubChem CID2407813
Molecular FormulaC24H16F6N2O5
Molecular Weight526.39 g/mol
Exact Mass526.10
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESO=C(COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F6N2O5/c25-17-8-9-18(22(27)21(17)26)32-20(34)12-37-23(35)13-4-6-16(7-5-13)36-11-19(33)31-15-3-1-2-14(10-15)24(28,29)30/h1-10H,11-12H2,(H,31,33)(H,32,34)
InChIKeyYTAUTIYTFXSIFV-UHFFFAOYSA-N
XLogP4.94
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamido-4-fluorophenyl)-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 55532368
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3643580
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16539004
2-(4-bromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1177163
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 98408633
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4568779
4-[[2-(4-bromophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639192
[2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678537
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] naphthalene-2-carboxylate
CID 7698478
2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126247714
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499508
3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]benzamide
CID 18084407

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (CID 2407813) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is O=C(COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The InChIKey is YTAUTIYTFXSIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N2O5/c25-17-8-9-18(22(27)21(17)26)32-20(34)12-37-23(35)13-4-6-16(7-5-13)36-11-19(33)31-15-3-1-2-14(10-15)24(28,29)30/h1-10H,11-12H2,(H,31,33)(H,32,34).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 526.39 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 2407813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).