ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate

C12H10BrNO3 — CID 2758809

IUPACethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(Br)cc1
InChIInChI=1S/C12H10BrNO3/c1-2-16-12(15)10-11(17-7-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKeyIFMPSXDSMLDCNJ-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.28
Rot. Bonds3

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

ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate (PubChem CID 2758809) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate
PubChem CID2758809
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Nameethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1-c1ccc(Br)cc1
InChIInChI=1S/C12H10BrNO3/c1-2-16-12(15)10-11(17-7-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKeyIFMPSXDSMLDCNJ-UHFFFAOYSA-N
XLogP3.28
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate (CID 2758809) is ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1ncoc1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate?
The InChIKey is IFMPSXDSMLDCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-2-16-12(15)10-11(17-7-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate?
ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 2758809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).