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

C12H8ClF2NO4 — CID 138684016

IUPAC2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid
SMILESO=C(O)C(CF)Oc1cc(F)c(Cl)cc1-c1ccon1
InChIInChI=1S/C12H8ClF2NO4/c13-7-3-6(9-1-2-19-16-9)10(4-8(7)15)20-11(5-14)12(17)18/h1-4,11H,5H2,(H,17,18)
InChIKeyYNIUYWMJPMDLQC-UHFFFAOYSA-N
MW303.65 g/mol
LogP2.94
Rot. Bonds5

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

2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid (PubChem CID 138684016) has the molecular formula C12H8ClF2NO4 and a molecular weight of 303.65 g/mol. Its IUPAC name is 2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid.

Molecular Properties

Compound Name2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid
PubChem CID138684016
Molecular FormulaC12H8ClF2NO4
Molecular Weight303.65 g/mol
Exact Mass303.01
IUPAC Name2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid
SMILESO=C(O)C(CF)Oc1cc(F)c(Cl)cc1-c1ccon1
InChIInChI=1S/C12H8ClF2NO4/c13-7-3-6(9-1-2-19-16-9)10(4-8(7)15)20-11(5-14)12(17)18/h1-4,11H,5H2,(H,17,18)
InChIKeyYNIUYWMJPMDLQC-UHFFFAOYSA-N
XLogP2.94
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.65
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid
CID 138683966
2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]propanoic acid
CID 138683992
2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
CID 138684066
2-[4-chloro-2-(1,1-difluoropropyl)phenoxy]-3-fluoropropanoic acid
CID 175204416
(2S)-3-amino-2-(2,5-dichlorophenoxy)propanoic acid;hydrochloride
CID 68946272
2-[4-chloro-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]propanoic acid
CID 155413638
(2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
CID 138683986
3-amino-2-(2,5-difluorophenoxy)propanoic acid
CID 64695247
1-(3-chloro-4-fluorophenyl)-3-(1,2-oxazol-3-yl)urea
CID 6465329
(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid
CID 138684075
5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid
CID 118331973
3-(3-chloro-5-fluorophenyl)-1,2-oxazole
CID 165442186

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid?
The IUPAC name of 2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid (CID 138684016) is 2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid.
What is the SMILES notation for 2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid?
The canonical SMILES for 2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid is O=C(O)C(CF)Oc1cc(F)c(Cl)cc1-c1ccon1.
What is the InChIKey of 2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid?
The InChIKey is YNIUYWMJPMDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2NO4/c13-7-3-6(9-1-2-19-16-9)10(4-8(7)15)20-11(5-14)12(17)18/h1-4,11H,5H2,(H,17,18).
What are the key properties of 2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid?
2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid has a molecular weight of 303.65 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid is sourced from PubChem (CID 138684016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).