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

C12H11ClN2O3 — CID 731146

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C12H11ClN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17)
InChIKeyROMPPAWVATWIKR-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.80
Rot. Bonds5

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

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 731146) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID731146
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C12H11ClN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17)
InChIKeyROMPPAWVATWIKR-UHFFFAOYSA-N
XLogP2.80
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 731146) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid is O=C(O)CCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is ROMPPAWVATWIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17).
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 266.68 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 731146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).