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

C14H16N2O4 — CID 116705027

IUPAC4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCCOC(C)(C)c1noc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H16N2O4/c1-4-19-14(2,3)13-15-11(20-16-13)9-5-7-10(8-6-9)12(17)18/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyYTSPIWXMKYRCKJ-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.71
Rot. Bonds5

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

4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 116705027) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID116705027
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCCOC(C)(C)c1noc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H16N2O4/c1-4-19-14(2,3)13-15-11(20-16-13)9-5-7-10(8-6-9)12(17)18/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyYTSPIWXMKYRCKJ-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751304
2-amino-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872362
4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 42553350
2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704510
3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928508
3-bromo-5-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704430
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylphenol
CID 136965333
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904536
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751308
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 103146492
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116743995
2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropanoic acid
CID 167428087

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 116705027) is 4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is CCOC(C)(C)c1noc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is YTSPIWXMKYRCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-4-19-14(2,3)13-15-11(20-16-13)9-5-7-10(8-6-9)12(17)18/h5-8H,4H2,1-3H3,(H,17,18).
What are the key properties of 4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 116705027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).