3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole

C15H18N2O2 — CID 167788716

IUPAC3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole
SMILESC=CC(c1ccccc1)c1nc(C(C)(C)OC)no1
InChIInChI=1S/C15H18N2O2/c1-5-12(11-9-7-6-8-10-11)13-16-14(17-19-13)15(2,3)18-4/h5-10,12H,1H2,2-4H3
InChIKeyNSQKSKXZMKWAGO-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.27
Rot. Bonds5

About 3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole

3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole (PubChem CID 167788716) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole
PubChem CID167788716
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole
SMILESC=CC(c1ccccc1)c1nc(C(C)(C)OC)no1
InChIInChI=1S/C15H18N2O2/c1-5-12(11-9-7-6-8-10-11)13-16-14(17-19-13)15(2,3)18-4/h5-10,12H,1H2,2-4H3
InChIKeyNSQKSKXZMKWAGO-UHFFFAOYSA-N
XLogP3.27
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Benzyl-3-(chloromethyl)-1,2,4-oxadiazole
CID 12044213
Lithium(1+) ion 5-benzyl-1,2,4-oxadiazole-3-carboxylate
CID 132342247
3-Benzyl-5-(3-isopropyl-4,5-dihydro-5-isoxazolyl)-1,2,4-oxadiazole
CID 45242298
5-[1-(4-Fluorophenyl)cyclobutyl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 71924872
5-[1-(4-Fluorophenyl)cyclopropyl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 71924875
5-[4-(4-Fluorophenyl)oxan-4-yl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 72043276
"N-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylpropanamide"
CID 91917663
3-Phenyl-5-(1-phenylpropyl)-1,2,4-oxadiazole
CID 2960456
N~1~-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-2-phenylbutanamide
CID 53181926
5-(1-Phenylcyclohexyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole
CID 72846883
3-Tert-butyl-5-[4-(4-fluorophenyl)oxan-4-yl]-1,2,4-oxadiazole
CID 53620787
3-Cyclopropyl-5-[4-(3-fluorophenyl)oxan-4-yl]-1,2,4-oxadiazole
CID 53621745

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole (CID 167788716) is 3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole is C=CC(c1ccccc1)c1nc(C(C)(C)OC)no1.
What is the InChIKey of 3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole?
The InChIKey is NSQKSKXZMKWAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-5-12(11-9-7-6-8-10-11)13-16-14(17-19-13)15(2,3)18-4/h5-10,12H,1H2,2-4H3.
What are the key properties of 3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole?
3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole has a molecular weight of 258.32 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypropan-2-yl)-5-(1-phenylprop-2-enyl)-1,2,4-oxadiazole is sourced from PubChem (CID 167788716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).