ethyl 3-(4-chlorophenyl)-2-oxopropanoate

C11H11ClO3 — CID 2736395

IUPACethyl 3-(4-chlorophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKeySSYWONPQBLHLSL-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.01
Rot. Bonds4

About ethyl 3-(4-chlorophenyl)-2-oxopropanoate

ethyl 3-(4-chlorophenyl)-2-oxopropanoate (PubChem CID 2736395) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-oxopropanoate
PubChem CID2736395
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Nameethyl 3-(4-chlorophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKeySSYWONPQBLHLSL-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-oxopropanoate (CID 2736395) is ethyl 3-(4-chlorophenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-oxopropanoate?
The InChIKey is SSYWONPQBLHLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-2-oxopropanoate?
ethyl 3-(4-chlorophenyl)-2-oxopropanoate has a molecular weight of 226.66 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-oxopropanoate is sourced from PubChem (CID 2736395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).