ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate

C11H10ClFO3 — CID 175361640

IUPACethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10ClFO3/c1-2-16-11(15)10(14)6-7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3
InChIKeyRZEFXNYITGOPKN-UHFFFAOYSA-N
MW244.65 g/mol
LogP2.15
Rot. Bonds4

About ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate

ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate (PubChem CID 175361640) has the molecular formula C11H10ClFO3 and a molecular weight of 244.65 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate
PubChem CID175361640
Molecular FormulaC11H10ClFO3
Molecular Weight244.65 g/mol
Exact Mass244.03
IUPAC Nameethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10ClFO3/c1-2-16-11(15)10(14)6-7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3
InChIKeyRZEFXNYITGOPKN-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 52.15
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-(3-chloro-4-fluorophenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate (CID 175361640) is ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate?
The InChIKey is RZEFXNYITGOPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO3/c1-2-16-11(15)10(14)6-7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate?
ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate has a molecular weight of 244.65 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-fluorophenyl)-2-oxopropanoate is sourced from PubChem (CID 175361640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).