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

C14H16N2O4 — CID 116704839

IUPAC3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCCCC(OC)c1noc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H16N2O4/c1-3-5-11(19-2)12-15-13(20-16-12)9-6-4-7-10(8-9)14(17)18/h4,6-8,11H,3,5H2,1-2H3,(H,17,18)
InChIKeyDQDRJUFUNZWRDR-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.92
Rot. Bonds6

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

3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 116704839) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID116704839
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESCCCC(OC)c1noc(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H16N2O4/c1-3-5-11(19-2)12-15-13(20-16-12)9-6-4-7-10(8-9)14(17)18/h4,6-8,11H,3,5H2,1-2H3,(H,17,18)
InChIKeyDQDRJUFUNZWRDR-UHFFFAOYSA-N
XLogP2.92
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136983312
2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 116702518
2-chloro-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702452
2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813831
5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811752
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
2-[4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]anilino]ethanol
CID 116702620
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137061
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116704768
3-(1-methoxybutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 154760139
4-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751285
2-fluoro-6-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527271

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 116704839) is 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid is CCCC(OC)c1noc(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is DQDRJUFUNZWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-5-11(19-2)12-15-13(20-16-12)9-6-4-7-10(8-9)14(17)18/h4,6-8,11H,3,5H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid?
3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 116704839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).