[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

C24H17F4N3O7 — CID 3362785

IUPAC[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F4N3O7/c25-15-8-9-18(19(11-15)31(35)36)30-22(33)13-38-23(34)17-6-1-2-7-20(17)37-12-21(32)29-16-5-3-4-14(10-16)24(26,27)28/h1-11H,12-13H2,(H,29,32)(H,30,33)
InChIKeyWCWIRTUPAXGSDO-UHFFFAOYSA-N
MW535.41 g/mol
LogP4.57
Rot. Bonds9

About [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 3362785) has the molecular formula C24H17F4N3O7 and a molecular weight of 535.41 g/mol. Its IUPAC name is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

Compound Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
PubChem CID3362785
Molecular FormulaC24H17F4N3O7
Molecular Weight535.41 g/mol
Exact Mass535.10
IUPAC Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F4N3O7/c25-15-8-9-18(19(11-15)31(35)36)30-22(33)13-38-23(34)17-6-1-2-7-20(17)37-12-21(32)29-16-5-3-4-14(10-16)24(26,27)28/h1-11H,12-13H2,(H,29,32)(H,30,33)
InChIKeyWCWIRTUPAXGSDO-UHFFFAOYSA-N
XLogP4.57
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.41
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 4024306
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751366
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 5054453
(1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4856332
3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167854
2-(2-acetylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112781566
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 4535279
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2413634
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676058
2-(5-fluoro-2-nitrophenoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7846238
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (CID 3362785) is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.
What is the SMILES notation for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The canonical SMILES for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is O=C(COc1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The InChIKey is WCWIRTUPAXGSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O7/c25-15-8-9-18(19(11-15)31(35)36)30-22(33)13-38-23(34)17-6-1-2-7-20(17)37-12-21(32)29-16-5-3-4-14(10-16)24(26,27)28/h1-11H,12-13H2,(H,29,32)(H,30,33).
What are the key properties of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 535.41 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 3362785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).