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

C12H13Cl3O3 — CID 7161

IUPACbutyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15/h5-6H,2-4,7H2,1H3
InChIKeyFNEXNZUHBCBQTI-UHFFFAOYSA-N
MW311.59 g/mol
LogP4.37
Rot. Bonds6

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

butyl 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 7161) has the molecular formula C12H13Cl3O3 and a molecular weight of 311.59 g/mol. Its IUPAC name is butyl 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Namebutyl 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID7161
Molecular FormulaC12H13Cl3O3
Molecular Weight311.59 g/mol
Exact Mass309.99
IUPAC Namebutyl 2-(2,4,5-trichlorophenoxy)acetate
SMILESCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15/h5-6H,2-4,7H2,1H3
InChIKeyFNEXNZUHBCBQTI-UHFFFAOYSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 butyl 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of butyl 2-(2,4,5-trichlorophenoxy)acetate (CID 7161) is butyl 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for butyl 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for butyl 2-(2,4,5-trichlorophenoxy)acetate is CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of butyl 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is FNEXNZUHBCBQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15/h5-6H,2-4,7H2,1H3.
What are the key properties of butyl 2-(2,4,5-trichlorophenoxy)acetate?
butyl 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 311.59 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 7161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).