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

C11H11FO3 — CID 121219307

IUPACethyl 2-(4-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccc(F)cc1
InChIInChI=1S/C11H11FO3/c1-2-15-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-7,10H,2H2,1H3
InChIKeyXYXSXSSTNGMQFV-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.67
Rot. Bonds4

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

ethyl 2-(4-fluorophenyl)-3-oxopropanoate (PubChem CID 121219307) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-3-oxopropanoate
PubChem CID121219307
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Nameethyl 2-(4-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccc(F)cc1
InChIInChI=1S/C11H11FO3/c1-2-15-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-7,10H,2H2,1H3
InChIKeyXYXSXSSTNGMQFV-UHFFFAOYSA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-3-oxopropanoate (CID 121219307) is ethyl 2-(4-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-3-oxopropanoate is CCOC(=O)C(C=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-3-oxopropanoate?
The InChIKey is XYXSXSSTNGMQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-2-15-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-7,10H,2H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-3-oxopropanoate?
ethyl 2-(4-fluorophenyl)-3-oxopropanoate has a molecular weight of 210.20 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 121219307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).