ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate

C16H14FNO3 — CID 10108096

IUPACethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C16H14FNO3/c1-2-21-16(20)10-15(19)13-4-3-12(9-14(13)17)11-5-7-18-8-6-11/h3-9H,2,10H2,1H3
InChIKeyAYBAZLLSPGLEDX-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.02
Rot. Bonds5

About ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate

ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate (PubChem CID 10108096) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate
PubChem CID10108096
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Nameethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C16H14FNO3/c1-2-21-16(20)10-15(19)13-4-3-12(9-14(13)17)11-5-7-18-8-6-11/h3-9H,2,10H2,1H3
InChIKeyAYBAZLLSPGLEDX-UHFFFAOYSA-N
XLogP3.02
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate 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 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate (CID 10108096) is ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(-c2ccncc2)cc1F.
What is the InChIKey of ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate?
The InChIKey is AYBAZLLSPGLEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-2-21-16(20)10-15(19)13-4-3-12(9-14(13)17)11-5-7-18-8-6-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate?
ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate has a molecular weight of 287.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoro-4-pyridin-4-ylphenyl)-3-oxopropanoate is sourced from PubChem (CID 10108096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).