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

C16H10Cl4O4 — CID 23735344

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl4O4/c17-10-3-1-9(2-4-10)14(21)7-24-16(22)8-23-15-6-12(19)11(18)5-13(15)20/h1-6H,7-8H2
InChIKeyTYZZWBZXDNJJPT-UHFFFAOYSA-N
MW408.06 g/mol
LogP5.11
Rot. Bonds6

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

[2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 23735344) has the molecular formula C16H10Cl4O4 and a molecular weight of 408.06 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID23735344
Molecular FormulaC16H10Cl4O4
Molecular Weight408.06 g/mol
Exact Mass405.93
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl4O4/c17-10-3-1-9(2-4-10)14(21)7-24-16(22)8-23-15-6-12(19)11(18)5-13(15)20/h1-6H,7-8H2
InChIKeyTYZZWBZXDNJJPT-UHFFFAOYSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.06
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

amino 2-(2,4,5-trichlorophenoxy)acetate
CID 56607198
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23818620
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750520
benzyl 2-(2,4,5-trichlorophenoxy)acetate
CID 71395919
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925584
bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
CID 3270757
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55314951
[2-(tert-butylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 8785732
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 19685551
phenacyl 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732424
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23851547

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate (CID 23735344) is [2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is O=C(COc1cc(Cl)c(Cl)cc1Cl)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is TYZZWBZXDNJJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4O4/c17-10-3-1-9(2-4-10)14(21)7-24-16(22)8-23-15-6-12(19)11(18)5-13(15)20/h1-6H,7-8H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 408.06 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 23735344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).