5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid

C13H14N2O4 — CID 63448625

IUPAC5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C(=O)O)no2)cc1
InChIInChI=1S/C13H14N2O4/c1-2-3-8-18-10-6-4-9(5-7-10)12-14-11(13(16)17)15-19-12/h4-7H,2-3,8H2,1H3,(H,16,17)
InChIKeyBCOVQYHTKKCZQA-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.61
Rot. Bonds6

About 5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid

5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 63448625) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID63448625
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C(=O)O)no2)cc1
InChIInChI=1S/C13H14N2O4/c1-2-3-8-18-10-6-4-9(5-7-10)12-14-11(13(16)17)15-19-12/h4-7H,2-3,8H2,1H3,(H,16,17)
InChIKeyBCOVQYHTKKCZQA-UHFFFAOYSA-N
XLogP2.61
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382902
5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole
CID 112572237
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941938
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233003
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245
1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326232
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
CID 102124899
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid (CID 63448625) is 5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid is CCCCOc1ccc(-c2nc(C(=O)O)no2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is BCOVQYHTKKCZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-3-8-18-10-6-4-9(5-7-10)12-14-11(13(16)17)15-19-12/h4-7H,2-3,8H2,1H3,(H,16,17).
What are the key properties of 5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 63448625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).