4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

C12H9ClF2N2O3 — CID 82771499

IUPAC4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc(F)c(Cl)cc2F)o1
InChIInChI=1S/C12H9ClF2N2O3/c13-7-5-8(14)6(4-9(7)15)12-17-16-10(20-12)2-1-3-11(18)19/h4-5H,1-3H2,(H,18,19)
InChIKeyCSSQVUXUYBUKKT-UHFFFAOYSA-N
MW302.66 g/mol
LogP3.08
Rot. Bonds5

About 4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 82771499) has the molecular formula C12H9ClF2N2O3 and a molecular weight of 302.66 g/mol. Its IUPAC name is 4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID82771499
Molecular FormulaC12H9ClF2N2O3
Molecular Weight302.66 g/mol
Exact Mass302.03
IUPAC Name4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nnc(-c2cc(F)c(Cl)cc2F)o1
InChIInChI=1S/C12H9ClF2N2O3/c13-7-5-8(14)6(4-9(7)15)12-17-16-10(20-12)2-1-3-11(18)19/h4-5H,1-3H2,(H,18,19)
InChIKeyCSSQVUXUYBUKKT-UHFFFAOYSA-N
XLogP3.08
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.66
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930127
4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930125
4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 63186939
4-[5-(2,3-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55099628
4-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929342
3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 54929338
7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid
CID 135418453
5-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 60911296
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729
4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 113439442
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
4-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 81296148

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 82771499) is 4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CCCc1nnc(-c2cc(F)c(Cl)cc2F)o1.
What is the InChIKey of 4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is CSSQVUXUYBUKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O3/c13-7-5-8(14)6(4-9(7)15)12-17-16-10(20-12)2-1-3-11(18)19/h4-5H,1-3H2,(H,18,19).
What are the key properties of 4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 302.66 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 82771499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).