[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

C25H19ClF4N2O6 — CID 3643580

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19ClF4N2O6/c1-36-21-9-14(24(35)38-13-23(34)32-19-7-6-16(26)11-18(19)27)5-8-20(21)37-12-22(33)31-17-4-2-3-15(10-17)25(28,29)30/h2-11H,12-13H2,1H3,(H,31,33)(H,32,34)
InChIKeyQTXMWUJGYBNNGK-UHFFFAOYSA-N
MW554.88 g/mol
LogP5.32
Rot. Bonds9

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 3643580) has the molecular formula C25H19ClF4N2O6 and a molecular weight of 554.88 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
PubChem CID3643580
Molecular FormulaC25H19ClF4N2O6
Molecular Weight554.88 g/mol
Exact Mass554.09
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19ClF4N2O6/c1-36-21-9-14(24(35)38-13-23(34)32-19-7-6-16(26)11-18(19)27)5-8-20(21)37-12-22(33)31-17-4-2-3-15(10-17)25(28,29)30/h2-11H,12-13H2,1H3,(H,31,33)(H,32,34)
InChIKeyQTXMWUJGYBNNGK-UHFFFAOYSA-N
XLogP5.32
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.88
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903710
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16539004
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2407813
[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3279488
[2-(3-chloroanilino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2600330
2-(2-bromo-4-chlorophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7900662
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
[2-(ethylamino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25442275
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate
CID 2349931

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (CID 3643580) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The InChIKey is QTXMWUJGYBNNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N2O6/c1-36-21-9-14(24(35)38-13-23(34)32-19-7-6-16(26)11-18(19)27)5-8-20(21)37-12-22(33)31-17-4-2-3-15(10-17)25(28,29)30/h2-11H,12-13H2,1H3,(H,31,33)(H,32,34).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 554.88 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 3643580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).