ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate

C12H10FNO4 — CID 71609956

IUPACethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)C1OC(c2cccc(F)c2)=NC1=O
InChIInChI=1S/C12H10FNO4/c1-2-17-12(16)9-10(15)14-11(18-9)7-4-3-5-8(13)6-7/h3-6,9H,2H2,1H3
InChIKeyQJRVSKWHAVIMSG-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.06
Rot. Bonds3

About ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate

ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate (PubChem CID 71609956) has the molecular formula C12H10FNO4 and a molecular weight of 251.21 g/mol. Its IUPAC name is ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate
PubChem CID71609956
Molecular FormulaC12H10FNO4
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Nameethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)C1OC(c2cccc(F)c2)=NC1=O
InChIInChI=1S/C12H10FNO4/c1-2-17-12(16)9-10(15)14-11(18-9)7-4-3-5-8(13)6-7/h3-6,9H,2H2,1H3
InChIKeyQJRVSKWHAVIMSG-UHFFFAOYSA-N
XLogP1.06
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate 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

ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate
CID 83547776
5-Methyl-2-phenyl-1,3-oxazol-4-one
CID 11788573
5-Acetyl-2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-one
CID 271849
2-(2-Fluorophenyl)-1,3-oxazole-4,5-dione
CID 22157830
2-(4-Fluorophenyl)oxazol-4(5H)-one
CID 46863997
4-Hydroxy-2-phenyl-4-trifluoromethyl-4,5-dihydro-oxazole-5-carboxylic acid ethyl ester
CID 67536582
(2-Phenyl-4,5-dihydro-1,3-oxazol-5-yl)methyl acetate
CID 24976673
[(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate
CID 46221328
5-Methyl-2-(3-methylphenyl)-1,3-oxazol-4-one
CID 60153119
2-Phenyl-5-propan-2-yl-1,3-oxazol-4-one
CID 85951552
[1-[[Methoxy(phenyl)methylidene]amino]-1-oxopropan-2-yl] acetate
CID 85993666
[(1S)-1-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate
CID 101562438

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate (CID 71609956) is ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate is CCOC(=O)C1OC(c2cccc(F)c2)=NC1=O.
What is the InChIKey of ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate?
The InChIKey is QJRVSKWHAVIMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4/c1-2-17-12(16)9-10(15)14-11(18-9)7-4-3-5-8(13)6-7/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate?
ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate has a molecular weight of 251.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluorophenyl)-4-oxo-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 71609956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).