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

C13H14N2O4 — CID 116704768

IUPAC2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCCC(OC)c1noc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C13H14N2O4/c1-3-10(18-2)11-14-12(19-15-11)8-6-4-5-7-9(8)13(16)17/h4-7,10H,3H2,1-2H3,(H,16,17)
InChIKeyPGQLPUIGMVYJLF-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.53
Rot. Bonds5

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

2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 116704768) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID116704768
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCCC(OC)c1noc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C13H14N2O4/c1-3-10(18-2)11-14-12(19-15-11)8-6-4-5-7-9(8)13(16)17/h4-7,10H,3H2,1-2H3,(H,16,17)
InChIKeyPGQLPUIGMVYJLF-UHFFFAOYSA-N
XLogP2.53
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 116733692
3-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]naphthalen-2-ol
CID 136965177
2-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile
CID 106527254
2-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylethanamine
CID 116701673
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylphenol
CID 136983308
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
3-(1-methoxypropyl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 116701672
5-(2-chlorophenyl)-3-(1,2-dimethoxyethyl)-1,2,4-oxadiazole
CID 167773891
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 29078211
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 63891488
3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116704839

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 116704768) is 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid is CCC(OC)c1noc(-c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is PGQLPUIGMVYJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-10(18-2)11-14-12(19-15-11)8-6-4-5-7-9(8)13(16)17/h4-7,10H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 262.27 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 116704768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).