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

C13H16N2O2 — CID 168997991

IUPAC3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2noc(C)n2)cc1
InChIInChI=1S/C13H16N2O2/c1-3-4-9-16-12-7-5-11(6-8-12)13-14-10(2)17-15-13/h5-8H,3-4,9H2,1-2H3
InChIKeyPOSGNESXJCJPTK-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.22
Rot. Bonds5

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

3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole (PubChem CID 168997991) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
PubChem CID168997991
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
SMILESCCCCOc1ccc(-c2noc(C)n2)cc1
InChIInChI=1S/C13H16N2O2/c1-3-4-9-16-12-7-5-11(6-8-12)13-14-10(2)17-15-13/h5-8H,3-4,9H2,1-2H3
InChIKeyPOSGNESXJCJPTK-UHFFFAOYSA-N
XLogP3.22
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 21193526
N-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 47119130
3-(4-butoxyphenyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2054878
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
3-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 166185984
5-(4-fluorophenyl)-3-(4-propoxyphenyl)-1,2,4-oxadiazole
CID 46044140
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid
CID 142792272
3-(3-fluoro-4-methylphenyl)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-1,2,4-oxadiazole
CID 51333661
5-methyl-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-1,2,4-oxadiazole
CID 95265259
5-methyl-3-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-1,2,4-oxadiazole
CID 47025975
3-(3-methoxy-4-propoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 46043975
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole (CID 168997991) is 3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole is CCCCOc1ccc(-c2noc(C)n2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole?
The InChIKey is POSGNESXJCJPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-4-9-16-12-7-5-11(6-8-12)13-14-10(2)17-15-13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole?
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole has a molecular weight of 232.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 168997991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).