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

C12H13FO3 — CID 69173354

IUPACethyl 2-(4-fluorophenyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO3/c1-3-16-12(15)11(8(2)14)9-4-6-10(13)7-5-9/h4-7,11H,3H2,1-2H3
InChIKeyKRDFIIMECLDXIW-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.06
Rot. Bonds4

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

ethyl 2-(4-fluorophenyl)-3-oxobutanoate (PubChem CID 69173354) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-3-oxobutanoate
PubChem CID69173354
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Nameethyl 2-(4-fluorophenyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO3/c1-3-16-12(15)11(8(2)14)9-4-6-10(13)7-5-9/h4-7,11H,3H2,1-2H3
InChIKeyKRDFIIMECLDXIW-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-fluorophenyl)-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-3-oxobutanoate (CID 69173354) is ethyl 2-(4-fluorophenyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-3-oxobutanoate?
The InChIKey is KRDFIIMECLDXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-3-16-12(15)11(8(2)14)9-4-6-10(13)7-5-9/h4-7,11H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-3-oxobutanoate?
ethyl 2-(4-fluorophenyl)-3-oxobutanoate has a molecular weight of 224.23 g/mol, XLogP of 2.06, 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-oxobutanoate is sourced from PubChem (CID 69173354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).