ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate

C14H13Cl3O3 — CID 67271823

IUPACethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate
SMILESCCC=C(C(=O)OCC)C(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H13Cl3O3/c1-3-5-9(14(19)20-4-2)13(18)8-6-7-10(15)12(17)11(8)16/h5-7H,3-4H2,1-2H3
InChIKeyJHJLUANXYMLEKV-UHFFFAOYSA-N
MW335.61 g/mol
LogP4.73
Rot. Bonds5

About ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate

ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate (PubChem CID 67271823) has the molecular formula C14H13Cl3O3 and a molecular weight of 335.61 g/mol. Its IUPAC name is ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate
PubChem CID67271823
Molecular FormulaC14H13Cl3O3
Molecular Weight335.61 g/mol
Exact Mass333.99
IUPAC Nameethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate
SMILESCCC=C(C(=O)OCC)C(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H13Cl3O3/c1-3-5-9(14(19)20-4-2)13(18)8-6-7-10(15)12(17)11(8)16/h5-7H,3-4H2,1-2H3
InChIKeyJHJLUANXYMLEKV-UHFFFAOYSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.61
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione
CID 54090777
ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate
CID 15457856
ethyl 2-oxo-2-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]acetate
CID 134112648
ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 154941489
ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate
CID 18973152
ethyl 2-(2-bromoacetyl)pent-2-enoate
CID 54454296
diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
CID 15050596
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
ethyl 2-(2,2-difluoroacetyl)pent-2-enoate
CID 91525911

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate?
The IUPAC name of ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate (CID 67271823) is ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate.
What is the SMILES notation for ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate?
The canonical SMILES for ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate is CCC=C(C(=O)OCC)C(=O)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate?
The InChIKey is JHJLUANXYMLEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3O3/c1-3-5-9(14(19)20-4-2)13(18)8-6-7-10(15)12(17)11(8)16/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate?
ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate has a molecular weight of 335.61 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate is sourced from PubChem (CID 67271823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).