[2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C14H6Cl6N2O3 — CID 5107504

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H6Cl6N2O3/c15-5-1-2-7(6(16)3-5)21-8(23)4-25-14(24)12-10(18)9(17)11(19)13(20)22-12/h1-3H,4H2,(H,21,23)
InChIKeyOKQNIWPHEWXNND-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.80
Rot. Bonds4

About [2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 5107504) has the molecular formula C14H6Cl6N2O3 and a molecular weight of 462.93 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID5107504
Molecular FormulaC14H6Cl6N2O3
Molecular Weight462.93 g/mol
Exact Mass459.85
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H6Cl6N2O3/c15-5-1-2-7(6(16)3-5)21-8(23)4-25-14(24)12-10(18)9(17)11(19)13(20)22-12/h1-3H,4H2,(H,21,23)
InChIKeyOKQNIWPHEWXNND-UHFFFAOYSA-N
XLogP5.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
N-(2,4-dichlorophenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19178144
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782622
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351802
N-(2,4-dichlorophenyl)-2-methoxyacetamide
CID 885676
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629236
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2482620
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563169
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 41156292
[2-(2,4-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2435715
[2-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4690962
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750749

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 5107504) is [2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is OKQNIWPHEWXNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl6N2O3/c15-5-1-2-7(6(16)3-5)21-8(23)4-25-14(24)12-10(18)9(17)11(19)13(20)22-12/h1-3H,4H2,(H,21,23).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 462.93 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 5107504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).