[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

C16H10Cl4N2O6 — CID 23851547

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10Cl4N2O6/c17-8-1-2-12(13(3-8)22(25)26)21-15(23)6-28-16(24)7-27-14-5-10(19)9(18)4-11(14)20/h1-5H,6-7H2,(H,21,23)
InChIKeyHGPJEJXFWUBPLV-UHFFFAOYSA-N
MW468.08 g/mol
LogP4.77
Rot. Bonds7

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 23851547) has the molecular formula C16H10Cl4N2O6 and a molecular weight of 468.08 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID23851547
Molecular FormulaC16H10Cl4N2O6
Molecular Weight468.08 g/mol
Exact Mass465.93
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10Cl4N2O6/c17-8-1-2-12(13(3-8)22(25)26)21-15(23)6-28-16(24)7-27-14-5-10(19)9(18)4-11(14)20/h1-5H,6-7H2,(H,21,23)
InChIKeyHGPJEJXFWUBPLV-UHFFFAOYSA-N
XLogP4.77
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.08
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 5226542
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997971
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626869
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854012
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718393
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073209
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23818620
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (CID 23851547) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is HGPJEJXFWUBPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4N2O6/c17-8-1-2-12(13(3-8)22(25)26)21-15(23)6-28-16(24)7-27-14-5-10(19)9(18)4-11(14)20/h1-5H,6-7H2,(H,21,23).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 468.08 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 23851547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).