ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate

C13H10Cl4O3 — CID 15457856

IUPACethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate
SMILESCCOC(=O)/C(=C\C(Cl)(Cl)Cl)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H10Cl4O3/c1-2-20-12(19)9(7-13(15,16)17)11(18)8-5-3-4-6-10(8)14/h3-7H,2H2,1H3/b9-7-
InChIKeyDXWBURVLYQVIFE-CLFYSBASSA-N
MW356.03 g/mol
LogP4.38
Rot. Bonds4

About ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate

ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate (PubChem CID 15457856) has the molecular formula C13H10Cl4O3 and a molecular weight of 356.03 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate
PubChem CID15457856
Molecular FormulaC13H10Cl4O3
Molecular Weight356.03 g/mol
Exact Mass353.94
IUPAC Nameethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate
SMILESCCOC(=O)/C(=C\C(Cl)(Cl)Cl)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H10Cl4O3/c1-2-20-12(19)9(7-13(15,16)17)11(18)8-5-3-4-6-10(8)14/h3-7H,2H2,1H3/b9-7-
InChIKeyDXWBURVLYQVIFE-CLFYSBASSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.03
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate
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ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate
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CID 24727758
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CID 101333146

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate (CID 15457856) is ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate is CCOC(=O)/C(=C\C(Cl)(Cl)Cl)C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate?
The InChIKey is DXWBURVLYQVIFE-CLFYSBASSA-N. The full InChI is InChI=1S/C13H10Cl4O3/c1-2-20-12(19)9(7-13(15,16)17)11(18)8-5-3-4-6-10(8)14/h3-7H,2H2,1H3/b9-7-.
What are the key properties of ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate?
ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate has a molecular weight of 356.03 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate is sourced from PubChem (CID 15457856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).