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

C12H10ClNO3 — CID 13035537

IUPACethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C12H10ClNO3/c1-2-16-12(15)10-7-11(17-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKeyCJQWCZKLLDAKCX-UHFFFAOYSA-N
MW251.67 g/mol
LogP3.17
Rot. Bonds3

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

ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate (PubChem CID 13035537) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
PubChem CID13035537
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Nameethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C12H10ClNO3/c1-2-16-12(15)10-7-11(17-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKeyCJQWCZKLLDAKCX-UHFFFAOYSA-N
XLogP3.17
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate (CID 13035537) is ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)on1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is CJQWCZKLLDAKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-2-16-12(15)10-7-11(17-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 13035537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).