5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole

C13H15ClN2O2 — CID 28941938

IUPAC5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2nc(CCl)no2)cc1
InChIInChI=1S/C13H15ClN2O2/c1-2-3-8-17-11-6-4-10(5-7-11)13-15-12(9-14)16-18-13/h4-7H,2-3,8-9H2,1H3
InChIKeyWVGULGKZPCAJAG-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.65
Rot. Bonds6

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

5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole (PubChem CID 28941938) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
PubChem CID28941938
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2nc(CCl)no2)cc1
InChIInChI=1S/C13H15ClN2O2/c1-2-3-8-17-11-6-4-10(5-7-11)13-15-12(9-14)16-18-13/h4-7H,2-3,8-9H2,1H3
InChIKeyWVGULGKZPCAJAG-UHFFFAOYSA-N
XLogP3.65
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butoxyphenyl)-3-iodo-1,2,4-oxadiazole
CID 112572237
5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63448625
1-[5-(4-butoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326232
5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 43120201
3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole
CID 28978814
5-(chloromethyl)-3-(4-pentoxyphenyl)-1,2-oxazole
CID 57498270
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916
5-(4-fluorophenyl)-3-(4-propoxyphenyl)-1,2,4-oxadiazole
CID 46044140
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
5-(4-butoxyphenyl)-3-(4-butylcyclohexyl)-1,2,4-oxadiazole
CID 3095315
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole (CID 28941938) is 5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole is CCCCOc1ccc(-c2nc(CCl)no2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
The InChIKey is WVGULGKZPCAJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-3-8-17-11-6-4-10(5-7-11)13-15-12(9-14)16-18-13/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole has a molecular weight of 266.73 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 28941938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).