[(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate

C12H11Cl3O3 — CID 6433355

IUPAC[(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Cl)OC/C=C/CCl
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/b2-1+
InChIKeyNEVMZYLKPFGDJB-OWOJBTEDSA-N
MW309.58 g/mol
LogP3.71
Rot. Bonds6

About [(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate

[(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 6433355) has the molecular formula C12H11Cl3O3 and a molecular weight of 309.58 g/mol. Its IUPAC name is [(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID6433355
Molecular FormulaC12H11Cl3O3
Molecular Weight309.58 g/mol
Exact Mass307.98
IUPAC Name[(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Cl)OC/C=C/CCl
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/b2-1+
InChIKeyNEVMZYLKPFGDJB-OWOJBTEDSA-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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Related Compounds

2,4-D-Dimethylammonium
CID 16180
Clofibrate
CID 2796
(2,4-Dichlorophenoxy)Acetic Acid
CID 1486
Trichlorophenoxyacetic acid
CID 1480
Diclofop-methyl
CID 39985
2,4-D-sodium
CID 23676704
2,4-D n-butyl ester
CID 7206
4-(2,4-Dichlorophenoxy)butyric acid
CID 1489
Dichlorprop
CID 8427
(4-Chlorophenoxy)acetic acid
CID 26229
2-Ethylhexyl (2,4-dichlorophenoxy)acetate
CID 61286
2,4-D Isopropyl Ester
CID 7173

Frequently Asked Questions

What is the IUPAC name of [(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate (CID 6433355) is [(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate is O=C(COc1ccc(Cl)cc1Cl)OC/C=C/CCl.
What is the InChIKey of [(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is NEVMZYLKPFGDJB-OWOJBTEDSA-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/b2-1+.
What are the key properties of [(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate?
[(E)-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 [(E)-4-chlorobut-2-enyl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 6433355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).