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'}

Analyze ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).