ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate

C16H14FNO3 — CID 134867492

IUPACethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(C(=O)c1cccnc1)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO3/c1-2-21-16(20)14(11-5-7-13(17)8-6-11)15(19)12-4-3-9-18-10-12/h3-10,14H,2H2,1H3
InChIKeyLWAARQQXHDFQFM-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.75
Rot. Bonds5

About ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate

ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate (PubChem CID 134867492) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate
PubChem CID134867492
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Nameethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(C(=O)c1cccnc1)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO3/c1-2-21-16(20)14(11-5-7-13(17)8-6-11)15(19)12-4-3-9-18-10-12/h3-10,14H,2H2,1H3
InChIKeyLWAARQQXHDFQFM-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

Benzyl Nicotinate
CID 7191
3-(Ethoxycarbonyl)-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide
CID 2841371
3-Pyridinepropanoic acid, beta-oxo-, methyl ester
CID 108645
[5-Pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate
CID 14277774
[6-Pyridin-3-yl-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate
CID 14277777
Ethyl 2-phenyl-4-(pyridin-2-yl)butanoate
CID 238372
(4-Fluorophenyl)(pyridin-3-yl)methanone
CID 762660
Ethyl 3-oxo-3-(pyridin-3-yl)propanoate
CID 222197
5-Methyl-2-(1-methylethyl)cyclohexyl 3-pyridinecarboxylate
CID 67659967
Nicotinic acid, alpha-phenylbenzyl ester
CID 59073
3-Pyridinecarboxylic acid, 1-phenylethyl ester
CID 59177
Ethyl 4-oxo-4-(pyridin-3-yl)butanoate
CID 4248889

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate (CID 134867492) is ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate is CCOC(=O)C(C(=O)c1cccnc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate?
The InChIKey is LWAARQQXHDFQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-2-21-16(20)14(11-5-7-13(17)8-6-11)15(19)12-4-3-9-18-10-12/h3-10,14H,2H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate?
ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate has a molecular weight of 287.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-3-oxo-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 134867492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).