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

C14H17Cl3O4 — CID 17349

IUPAC2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H17Cl3O4/c1-2-3-4-19-5-6-20-14(18)9-21-13-8-11(16)10(15)7-12(13)17/h7-8H,2-6,9H2,1H3
InChIKeyGLDWASBMYWLQGG-UHFFFAOYSA-N
MW355.65 g/mol
LogP4.39
Rot. Bonds9

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

2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 17349) has the molecular formula C14H17Cl3O4 and a molecular weight of 355.65 g/mol. Its IUPAC name is 2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID17349
Molecular FormulaC14H17Cl3O4
Molecular Weight355.65 g/mol
Exact Mass354.02
IUPAC Name2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H17Cl3O4/c1-2-3-4-19-5-6-20-14(18)9-21-13-8-11(16)10(15)7-12(13)17/h7-8H,2-6,9H2,1H3
InChIKeyGLDWASBMYWLQGG-UHFFFAOYSA-N
XLogP4.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 54.39
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of 2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate (CID 17349) is 2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for 2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for 2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate is CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is GLDWASBMYWLQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3O4/c1-2-3-4-19-5-6-20-14(18)9-21-13-8-11(16)10(15)7-12(13)17/h7-8H,2-6,9H2,1H3.
What are the key properties of 2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate?
2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 355.65 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 17349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).