ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate

C11H9Cl3O3 — CID 5383982

IUPACethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate
SMILESCCOC(=O)/C=C/Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl3O3/c1-2-16-11(15)3-4-17-10-6-8(13)7(12)5-9(10)14/h3-6H,2H2,1H3/b4-3+
InChIKeyAPZMUXLIDPBNRX-ONEGZZNKSA-N
MW295.55 g/mol
LogP4.10
Rot. Bonds4

About ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate

ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate (PubChem CID 5383982) has the molecular formula C11H9Cl3O3 and a molecular weight of 295.55 g/mol. Its IUPAC name is ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate
PubChem CID5383982
Molecular FormulaC11H9Cl3O3
Molecular Weight295.55 g/mol
Exact Mass293.96
IUPAC Nameethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate
SMILESCCOC(=O)/C=C/Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl3O3/c1-2-16-11(15)3-4-17-10-6-8(13)7(12)5-9(10)14/h3-6H,2H2,1H3/b4-3+
InChIKeyAPZMUXLIDPBNRX-ONEGZZNKSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

1-O-propyl 4-O-(2,4,5-trichlorophenyl) (E)-but-2-enedioate
CID 91716972
ethyl (E)-3-(2-methylquinolin-4-yl)oxyprop-2-enoate
CID 12964460
ethyl 3-(2-acetyl-4-methoxyphenoxy)prop-2-enoate
CID 155776978
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
cyanomethyl (E)-3-(2,4-dichlorophenoxy)prop-2-enoate
CID 6443043
prop-2-ynyl 3-(2,4-dichlorophenoxy)prop-2-enoate
CID 3016818
propyl 3-(4-chloro-2-hydroxyphenoxy)prop-2-enoate
CID 70628256
ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate
CID 21336854
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate (CID 5383982) is ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate is CCOC(=O)/C=C/Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate?
The InChIKey is APZMUXLIDPBNRX-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H9Cl3O3/c1-2-16-11(15)3-4-17-10-6-8(13)7(12)5-9(10)14/h3-6H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate?
ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate has a molecular weight of 295.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate is sourced from PubChem (CID 5383982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).