2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate

C12H12Cl3NO4 — CID 8933011

IUPAC2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCC(=O)NCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3NO4/c1-7(17)16-2-3-19-12(18)6-20-11-5-9(14)8(13)4-10(11)15/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyNFEOQZDDRJBLOB-UHFFFAOYSA-N
MW340.59 g/mol
LogP2.70
Rot. Bonds6

About 2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate

2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 8933011) has the molecular formula C12H12Cl3NO4 and a molecular weight of 340.59 g/mol. Its IUPAC name is 2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID8933011
Molecular FormulaC12H12Cl3NO4
Molecular Weight340.59 g/mol
Exact Mass338.98
IUPAC Name2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCC(=O)NCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3NO4/c1-7(17)16-2-3-19-12(18)6-20-11-5-9(14)8(13)4-10(11)15/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyNFEOQZDDRJBLOB-UHFFFAOYSA-N
XLogP2.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.59
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 2454817
heptyl 2-(2,4,5-trichlorophenoxy)acetate
CID 102439223
amino 2-(2,4,5-trichlorophenoxy)acetate
CID 56607198
[2-(tert-butylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 8785732
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 8785756
N-[2-(3,4-dichlorophenoxy)ethyl]acetamide
CID 51066305
2-methylbutyl 2-(2,4,5-trichlorophenoxy)acetate
CID 3024990
N-(propan-2-ylideneamino)-2-(2,4,5-trichlorophenoxy)acetamide
CID 4604451
N-[2-(2-chloro-4-methylphenoxy)ethyl]acetamide
CID 71171524
benzyl 2-(2,4,5-trichlorophenoxy)acetate
CID 71395919
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 7999915
N-[2-(2-methoxyphenoxy)ethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 27894835

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of 2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate (CID 8933011) is 2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for 2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for 2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate is CC(=O)NCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is NFEOQZDDRJBLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO4/c1-7(17)16-2-3-19-12(18)6-20-11-5-9(14)8(13)4-10(11)15/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate?
2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 340.59 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 8933011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).