ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate

C12H11ClO3Se — CID 134897721

IUPACethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C(/C=O)[Se]c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO3Se/c1-2-16-12(15)7-11(8-14)17-10-5-3-9(13)4-6-10/h3-8H,2H2,1H3/b11-7-
InChIKeyHQQRZFYELKUFSA-XFFZJAGNSA-N
MW317.63 g/mol
LogP1.32
Rot. Bonds5

About ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate

ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate (PubChem CID 134897721) has the molecular formula C12H11ClO3Se and a molecular weight of 317.63 g/mol. Its IUPAC name is ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate
PubChem CID134897721
Molecular FormulaC12H11ClO3Se
Molecular Weight317.63 g/mol
Exact Mass317.96
IUPAC Nameethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C(/C=O)[Se]c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO3Se/c1-2-16-12(15)7-11(8-14)17-10-5-3-9(13)4-6-10/h3-8H,2H2,1H3/b11-7-
InChIKeyHQQRZFYELKUFSA-XFFZJAGNSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.63
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate (CID 134897721) is ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate is CCOC(=O)/C=C(/C=O)[Se]c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate?
The InChIKey is HQQRZFYELKUFSA-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H11ClO3Se/c1-2-16-12(15)7-11(8-14)17-10-5-3-9(13)4-6-10/h3-8H,2H2,1H3/b11-7-.
What are the key properties of ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate?
ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate has a molecular weight of 317.63 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-chlorophenyl)selanyl-4-oxobut-2-enoate is sourced from PubChem (CID 134897721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).