4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate

C12H11Cl3O3 — CID 18086

IUPAC4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Cl)OCC=CCCl
InChIInChI=1S/C12H11Cl3O3/c13-5-1-2-6-17-12(16)8-18-11-4-3-9(14)7-10(11)15/h1-4,7H,5-6,8H2
InChIKeyNEVMZYLKPFGDJB-UHFFFAOYSA-N
MW309.58 g/mol
LogP3.71
Rot. Bonds6

About 4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate

4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate (PubChem CID 18086) has the molecular formula C12H11Cl3O3 and a molecular weight of 309.58 g/mol. Its IUPAC name is 4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate
PubChem CID18086
Molecular FormulaC12H11Cl3O3
Molecular Weight309.58 g/mol
Exact Mass307.98
IUPAC Name4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Cl)OCC=CCCl
InChIInChI=1S/C12H11Cl3O3/c13-5-1-2-6-17-12(16)8-18-11-4-3-9(14)7-10(11)15/h1-4,7H,5-6,8H2
InChIKeyNEVMZYLKPFGDJB-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of 4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate (CID 18086) is 4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for 4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for 4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate is O=C(COc1ccc(Cl)cc1Cl)OCC=CCCl.
What is the InChIKey of 4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is NEVMZYLKPFGDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3O3/c13-5-1-2-6-17-12(16)8-18-11-4-3-9(14)7-10(11)15/h1-4,7H,5-6,8H2.
What are the key properties of 4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate?
4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 309.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-2-enyl 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 18086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).