2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol

C14H16N2O2 — CID 154766177

IUPAC2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol
SMILESC=CC(C)(O)Cc1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C14H16N2O2/c1-4-14(3,17)9-12-15-13(16-18-12)11-7-5-10(2)6-8-11/h4-8,17H,1,9H2,2-3H3
InChIKeyLNHNTKMWFZEQTN-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.52
Rot. Bonds4

About 2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol

2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol (PubChem CID 154766177) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol
PubChem CID154766177
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol
SMILESC=CC(C)(O)Cc1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C14H16N2O2/c1-4-14(3,17)9-12-15-13(16-18-12)11-7-5-10(2)6-8-11/h4-8,17H,1,9H2,2-3H3
InChIKeyLNHNTKMWFZEQTN-UHFFFAOYSA-N
XLogP2.52
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol
CID 24714972
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
1-amino-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002973
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247
tert-butyl 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate;ethane
CID 156800058
5-(2-cyclopropylethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 162262506
4-[5-(2-methoxy-2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 103022311
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64673410
5-[(4-methylphenyl)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 895193
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143
4-tert-butyl-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 46300146
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62370851

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol?
The IUPAC name of 2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol (CID 154766177) is 2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol.
What is the SMILES notation for 2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol?
The canonical SMILES for 2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol is C=CC(C)(O)Cc1nc(-c2ccc(C)cc2)no1.
What is the InChIKey of 2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol?
The InChIKey is LNHNTKMWFZEQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-14(3,17)9-12-15-13(16-18-12)11-7-5-10(2)6-8-11/h4-8,17H,1,9H2,2-3H3.
What are the key properties of 2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol?
2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol has a molecular weight of 244.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]but-3-en-2-ol is sourced from PubChem (CID 154766177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).