4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid

C12H9BrFNO4 — CID 116858072

IUPAC4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid
SMILESCCOc1ccc(-c2onc(C(=O)O)c2Br)cc1F
InChIInChI=1S/C12H9BrFNO4/c1-2-18-8-4-3-6(5-7(8)14)11-9(13)10(12(16)17)15-19-11/h3-5H,2H2,1H3,(H,16,17)
InChIKeyJRJYPRJFPPKVSZ-UHFFFAOYSA-N
MW330.11 g/mol
LogP3.34
Rot. Bonds4

About 4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid

4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 116858072) has the molecular formula C12H9BrFNO4 and a molecular weight of 330.11 g/mol. Its IUPAC name is 4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID116858072
Molecular FormulaC12H9BrFNO4
Molecular Weight330.11 g/mol
Exact Mass328.97
IUPAC Name4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid
SMILESCCOc1ccc(-c2onc(C(=O)O)c2Br)cc1F
InChIInChI=1S/C12H9BrFNO4/c1-2-18-8-4-3-6(5-7(8)14)11-9(13)10(12(16)17)15-19-11/h3-5H,2H2,1H3,(H,16,17)
InChIKeyJRJYPRJFPPKVSZ-UHFFFAOYSA-N
XLogP3.34
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid (CID 116858072) is 4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid is CCOc1ccc(-c2onc(C(=O)O)c2Br)cc1F.
What is the InChIKey of 4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is JRJYPRJFPPKVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO4/c1-2-18-8-4-3-6(5-7(8)14)11-9(13)10(12(16)17)15-19-11/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of 4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid?
4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 330.11 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-ethoxy-3-fluorophenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 116858072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).