ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate

C12H8Cl2FNO3 — CID 154791538

IUPACethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2c(Cl)ccc(F)c2Cl)on1
InChIInChI=1S/C12H8Cl2FNO3/c1-2-18-12(17)8-5-9(19-16-8)10-6(13)3-4-7(15)11(10)14/h3-5H,2H2,1H3
InChIKeyHXQHLCSFBUWZMY-UHFFFAOYSA-N
MW304.10 g/mol
LogP3.96
Rot. Bonds3

About ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate

ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate (PubChem CID 154791538) has the molecular formula C12H8Cl2FNO3 and a molecular weight of 304.10 g/mol. Its IUPAC name is ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate
PubChem CID154791538
Molecular FormulaC12H8Cl2FNO3
Molecular Weight304.10 g/mol
Exact Mass302.99
IUPAC Nameethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2c(Cl)ccc(F)c2Cl)on1
InChIInChI=1S/C12H8Cl2FNO3/c1-2-18-12(17)8-5-9(19-16-8)10-6(13)3-4-7(15)11(10)14/h3-5H,2H2,1H3
InChIKeyHXQHLCSFBUWZMY-UHFFFAOYSA-N
XLogP3.96
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate (CID 154791538) is ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2c(Cl)ccc(F)c2Cl)on1.
What is the InChIKey of ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is HXQHLCSFBUWZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FNO3/c1-2-18-12(17)8-5-9(19-16-8)10-6(13)3-4-7(15)11(10)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate?
ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 304.10 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,6-dichloro-3-fluorophenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 154791538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).