3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid

C13H8ClFN4O6 — CID 139461560

IUPAC3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid
SMILESO=C(O)CCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClFN4O6/c14-7-5-6(1-2-8(7)15)19-11(17-24-13(19)22)10-12(18-25-16-10)23-4-3-9(20)21/h1-2,5H,3-4H2,(H,20,21)
InChIKeyWOABTCFWNPCQQB-UHFFFAOYSA-N
MW370.68 g/mol
LogP1.52
Rot. Bonds6

About 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid

3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid (PubChem CID 139461560) has the molecular formula C13H8ClFN4O6 and a molecular weight of 370.68 g/mol. Its IUPAC name is 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid
PubChem CID139461560
Molecular FormulaC13H8ClFN4O6
Molecular Weight370.68 g/mol
Exact Mass370.01
IUPAC Name3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid
SMILESO=C(O)CCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClFN4O6/c14-7-5-6(1-2-8(7)15)19-11(17-24-13(19)22)10-12(18-25-16-10)23-4-3-9(20)21/h1-2,5H,3-4H2,(H,20,21)
InChIKeyWOABTCFWNPCQQB-UHFFFAOYSA-N
XLogP1.52
TPSA133.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.68
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid with MolForge

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Related Compounds

Methyl 2-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2-oxoacetate
CID 139461497
2-[[4-[4-(3-Chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylurea
CID 139461504
2-[[4-[4-(3-Chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethyl methanesulfonate
CID 139461505
4-(3-Chloro-4-fluorophenyl)-3-[4-(2-methylsulfonylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 139461510
3-[[4-[4-(3-Chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propyl methanesulfonate
CID 139461511
3-[4-(1-Aminopropan-2-yloxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
CID 139461519
3-[2-[[4-[4-(3-Chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid
CID 139461520
4-[[4-[4-(3-Chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]butanoic acid
CID 139461533
4-(3-Chloro-4-fluorophenyl)-3-[4-[2-(methylamino)ethoxy]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 139461540
4-(3-Chloro-4-fluorophenyl)-3-[4-(2-methylsulfanylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 139461569
3-[4-(2-Aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
CID 139461570
4-(3-Chloro-4-fluorophenyl)-3-[4-(2-morpholin-4-ylethoxy)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 139461576

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid?
The IUPAC name of 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid (CID 139461560) is 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid is O=C(O)CCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid?
The InChIKey is WOABTCFWNPCQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN4O6/c14-7-5-6(1-2-8(7)15)19-11(17-24-13(19)22)10-12(18-25-16-10)23-4-3-9(20)21/h1-2,5H,3-4H2,(H,20,21).
What are the key properties of 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid?
3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid has a molecular weight of 370.68 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]propanoic acid is sourced from PubChem (CID 139461560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).