methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate

C11H9Cl3O3 — CID 5382789

IUPACmethyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate
SMILESCOC(=O)/C=C(\C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl3O3/c1-6(3-11(15)16-2)17-10-5-8(13)7(12)4-9(10)14/h3-5H,1-2H3/b6-3+
InChIKeyJDWNWLAMNDFEMK-ZZXKWVIFSA-N
MW295.55 g/mol
LogP4.10
Rot. Bonds3

About methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate

methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate (PubChem CID 5382789) has the molecular formula C11H9Cl3O3 and a molecular weight of 295.55 g/mol. Its IUPAC name is methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate
PubChem CID5382789
Molecular FormulaC11H9Cl3O3
Molecular Weight295.55 g/mol
Exact Mass293.96
IUPAC Namemethyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate
SMILESCOC(=O)/C=C(\C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl3O3/c1-6(3-11(15)16-2)17-10-5-8(13)7(12)4-9(10)14/h3-5H,1-2H3/b6-3+
InChIKeyJDWNWLAMNDFEMK-ZZXKWVIFSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,4,5-trichlorophenyl) N-[(E)-2-[(2,4,5-trichlorophenoxy)carbonylamino]ethenyl]carbamate
CID 3033549
ethyl 3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894690
3-(2,4-dichlorophenoxy)but-2-enoic acid
CID 139622057
3-(2,4-dichlorophenoxy)but-2-enoyl chloride
CID 139622060
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212
1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate
CID 91716972
methyl 3-[(4,7-dimethoxy-1-benzofuran-6-yl)oxy]but-2-enoate
CID 154362624
(2,4,5-trichlorophenyl) 2,3,4,5,6-pentafluorobenzoate
CID 91732062
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
(2,4,5-trichlorophenyl) N-(2,4-dimethylphenyl)carbamate
CID 3311503
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate?
The IUPAC name of methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate (CID 5382789) is methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate?
The canonical SMILES for methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate is COC(=O)/C=C(\C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate?
The InChIKey is JDWNWLAMNDFEMK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H9Cl3O3/c1-6(3-11(15)16-2)17-10-5-8(13)7(12)4-9(10)14/h3-5H,1-2H3/b6-3+.
What are the key properties of methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate?
methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate has a molecular weight of 295.55 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,4,5-trichlorophenoxy)but-2-enoate is sourced from PubChem (CID 5382789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).