4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C14H16N2O4 — CID 103022311

IUPAC4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOC(C)(C)Cc1nc(-c2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C14H16N2O4/c1-14(2,19-3)8-11-15-12(16-20-11)9-4-6-10(7-5-9)13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeySKDQAHILIBGLMB-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.40
Rot. Bonds5

About 4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 103022311) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID103022311
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOC(C)(C)Cc1nc(-c2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C14H16N2O4/c1-14(2,19-3)8-11-15-12(16-20-11)9-4-6-10(7-5-9)13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeySKDQAHILIBGLMB-UHFFFAOYSA-N
XLogP2.40
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25219299
4-[5-[(pyridin-4-ylmethylamino)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56751844
4-methoxy-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 67718067
2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol
CID 154766177
4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747339
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoic acid
CID 62934063
3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 25249929
methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
4-[5-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56755495
N-(2-adamantyl)-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanamide
CID 24948549

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 103022311) is 4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid is COC(C)(C)Cc1nc(-c2ccc(C(=O)O)cc2)no1.
What is the InChIKey of 4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is SKDQAHILIBGLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-14(2,19-3)8-11-15-12(16-20-11)9-4-6-10(7-5-9)13(17)18/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 103022311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).