2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate

C11H9Cl5O3 — CID 8686

IUPAC2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate
SMILESCC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3
InChIKeyKMHZPJNVPCAUMN-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.76
Rot. Bonds5

About 2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate

2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate (PubChem CID 8686) has the molecular formula C11H9Cl5O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate
PubChem CID8686
Molecular FormulaC11H9Cl5O3
Molecular Weight366.46 g/mol
Exact Mass363.90
IUPAC Name2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate
SMILESCC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3
InChIKeyKMHZPJNVPCAUMN-UHFFFAOYSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Trichlorophenoxyacetic acid
CID 1480
2,4-D n-butyl ester
CID 7206
Fenoprop
CID 7158
2,4-D Isopropyl Ester
CID 7173
2,4,5-T-isobutyl
CID 21058
2,4,5-T Isooctyl ester
CID 518275
2,4,5-T Butoxyethyl ester
CID 17349
2,4,5-Trichlorophenoxyacetic acid butyl ester
CID 7161
2,4,5-T-2-ethylhexyl
CID 15998
2,4-D-Methyl
CID 1488
2,4-D-ethyl
CID 10780
Methyl 2,4,5-trichlorophenoxyacetate
CID 1482

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate?
The IUPAC name of 2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate (CID 8686) is 2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate.
What is the SMILES notation for 2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate?
The canonical SMILES for 2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate is CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate?
The InChIKey is KMHZPJNVPCAUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3.
What are the key properties of 2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate?
2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate has a molecular weight of 366.46 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenoxy)ethyl 2,2-dichloropropanoate is sourced from PubChem (CID 8686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).