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

C12H10FNO4 — CID 83547776

IUPACethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=C(c2ccccc2F)OC1=O
InChIInChI=1S/C12H10FNO4/c1-2-17-11(15)9-12(16)18-10(14-9)7-5-3-4-6-8(7)13/h3-6,9H,2H2,1H3
InChIKeyIFZSZKHQOLWYOA-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.06
Rot. Bonds3

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

ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate (PubChem CID 83547776) has the molecular formula C12H10FNO4 and a molecular weight of 251.21 g/mol. Its IUPAC name is ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate
PubChem CID83547776
Molecular FormulaC12H10FNO4
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Nameethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1N=C(c2ccccc2F)OC1=O
InChIInChI=1S/C12H10FNO4/c1-2-17-11(15)9-12(16)18-10(14-9)7-5-3-4-6-8(7)13/h3-6,9H,2H2,1H3
InChIKeyIFZSZKHQOLWYOA-UHFFFAOYSA-N
XLogP1.06
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
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 ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate (CID 83547776) is ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate is CCOC(=O)C1N=C(c2ccccc2F)OC1=O.
What is the InChIKey of ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate?
The InChIKey is IFZSZKHQOLWYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4/c1-2-17-11(15)9-12(16)18-10(14-9)7-5-3-4-6-8(7)13/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate?
ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate has a molecular weight of 251.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluorophenyl)-5-oxo-4H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 83547776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).