3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid

C14H16N2O3 — CID 63382298

IUPAC3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid
SMILESCCCCCc1nnc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C14H16N2O3/c1-2-3-4-8-12-15-16-13(19-12)10-6-5-7-11(9-10)14(17)18/h5-7,9H,2-4,8H2,1H3,(H,17,18)
InChIKeyYLPYJKRZPHSIAW-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.17
Rot. Bonds6

About 3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid

3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid (PubChem CID 63382298) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid
PubChem CID63382298
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid
SMILESCCCCCc1nnc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C14H16N2O3/c1-2-3-4-8-12-15-16-13(19-12)10-6-5-7-11(9-10)14(17)18/h5-7,9H,2-4,8H2,1H3,(H,17,18)
InChIKeyYLPYJKRZPHSIAW-UHFFFAOYSA-N
XLogP3.17
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 81436105
3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23009996
2-(4-methylphenyl)-5-nonyl-1,3,4-oxadiazole
CID 102384865
3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 102922684
2-phenyl-5-propyl-1,3,4-oxadiazole
CID 14949000
3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108692
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pentanamide
CID 110320370
3-(4-butylphenyl)benzoic acid
CID 2757303
heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 143910344
3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 104522209
N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]pentanamide
CID 110321805

Frequently Asked Questions

What is the IUPAC name of 3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid?
The IUPAC name of 3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid (CID 63382298) is 3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid?
The canonical SMILES for 3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid is CCCCCc1nnc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid?
The InChIKey is YLPYJKRZPHSIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-3-4-8-12-15-16-13(19-12)10-6-5-7-11(9-10)14(17)18/h5-7,9H,2-4,8H2,1H3,(H,17,18).
What are the key properties of 3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid?
3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid is sourced from PubChem (CID 63382298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).