[2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate

C10H4Cl6O4 — CID 88731720

IUPAC[2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H4Cl6O4/c11-4-1-6(13)7(2-5(4)12)19-3-8(17)20-9(18)10(14,15)16/h1-2H,3H2
InChIKeyVWIJWEVRAZVZCQ-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.47
Rot. Bonds3

About [2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate

[2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate (PubChem CID 88731720) has the molecular formula C10H4Cl6O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate
PubChem CID88731720
Molecular FormulaC10H4Cl6O4
Molecular Weight400.86 g/mol
Exact Mass397.82
IUPAC Name[2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H4Cl6O4/c11-4-1-6(13)7(2-5(4)12)19-3-8(17)20-9(18)10(14,15)16/h1-2H,3H2
InChIKeyVWIJWEVRAZVZCQ-UHFFFAOYSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

amino 2-(2,4,5-trichlorophenoxy)acetate
CID 56607198
[2-(tert-butylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 8785732
benzyl 2-(2,4,5-trichlorophenoxy)acetate
CID 71395919
heptyl 2-(2,4,5-trichlorophenoxy)acetate
CID 102439223
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23735344
[(1R,2S)-2-hydroxycyclohexyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 1019497
2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate
CID 3024990
2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate
CID 8933011
2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethoxy)acetamide
CID 81340218
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
carbonochloridoyl 2-(2,4-dichlorophenoxy)acetate
CID 16657721
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23825650

Frequently Asked Questions

What is the IUPAC name of [2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate?
The IUPAC name of [2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate (CID 88731720) is [2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate.
What is the SMILES notation for [2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate?
The canonical SMILES for [2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate is O=C(COc1cc(Cl)c(Cl)cc1Cl)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate?
The InChIKey is VWIJWEVRAZVZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl6O4/c11-4-1-6(13)7(2-5(4)12)19-3-8(17)20-9(18)10(14,15)16/h1-2H,3H2.
What are the key properties of [2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate?
[2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate has a molecular weight of 400.86 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4,5-trichlorophenoxy)acetyl] 2,2,2-trichloroacetate is sourced from PubChem (CID 88731720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).