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

C14H15ClN2O3 — CID 5308463

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H15ClN2O3/c1-14(2,8-12(18)19)7-11-16-13(17-20-11)9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyJEFPSCKWJYUWBW-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.43
Rot. Bonds5

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

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid (PubChem CID 5308463) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
PubChem CID5308463
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C14H15ClN2O3/c1-14(2,8-12(18)19)7-11-16-13(17-20-11)9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyJEFPSCKWJYUWBW-UHFFFAOYSA-N
XLogP3.43
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.43
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]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid (CID 5308463) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid?
The InChIKey is JEFPSCKWJYUWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-14(2,8-12(18)19)7-11-16-13(17-20-11)9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid has a molecular weight of 294.74 g/mol, XLogP of 3.43, 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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 5308463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).