2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid

C12H9BrFNO4 — CID 138683979

IUPAC2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1cc(F)c(Br)cc1-c1cocn1)C(=O)O
InChIInChI=1S/C12H9BrFNO4/c1-6(12(16)17)19-11-3-9(14)8(13)2-7(11)10-4-18-5-15-10/h2-6H,1H3,(H,16,17)
InChIKeyYTFBBXYUHXFWPB-UHFFFAOYSA-N
MW330.11 g/mol
LogP3.10
Rot. Bonds4

About 2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid

2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid (PubChem CID 138683979) has the molecular formula C12H9BrFNO4 and a molecular weight of 330.11 g/mol. Its IUPAC name is 2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid
PubChem CID138683979
Molecular FormulaC12H9BrFNO4
Molecular Weight330.11 g/mol
Exact Mass328.97
IUPAC Name2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1cc(F)c(Br)cc1-c1cocn1)C(=O)O
InChIInChI=1S/C12H9BrFNO4/c1-6(12(16)17)19-11-3-9(14)8(13)2-7(11)10-4-18-5-15-10/h2-6H,1H3,(H,16,17)
InChIKeyYTFBBXYUHXFWPB-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid (CID 138683979) is 2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid is CC(Oc1cc(F)c(Br)cc1-c1cocn1)C(=O)O.
What is the InChIKey of 2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid?
The InChIKey is YTFBBXYUHXFWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO4/c1-6(12(16)17)19-11-3-9(14)8(13)2-7(11)10-4-18-5-15-10/h2-6H,1H3,(H,16,17).
What are the key properties of 2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid?
2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid has a molecular weight of 330.11 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-fluoro-2-(1,3-oxazol-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 138683979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).