[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate

C21H19N3O4 — CID 8521349

IUPAC[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate
SMILESCC(C)c1ccc(-c2noc(COC(=O)COc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C21H19N3O4/c1-14(2)16-5-7-17(8-6-16)21-23-19(28-24-21)12-27-20(25)13-26-18-9-3-15(11-22)4-10-18/h3-10,14H,12-13H2,1-2H3
InChIKeyCBNRRJZUCWRHDF-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.85
Rot. Bonds7

About [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate (PubChem CID 8521349) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate
PubChem CID8521349
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate
SMILESCC(C)c1ccc(-c2noc(COC(=O)COc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C21H19N3O4/c1-14(2)16-5-7-17(8-6-16)21-23-19(28-24-21)12-27-20(25)13-26-18-9-3-15(11-22)4-10-18/h3-10,14H,12-13H2,1-2H3
InChIKeyCBNRRJZUCWRHDF-UHFFFAOYSA-N
XLogP3.85
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-ethoxyphenoxy)acetate
CID 8522826
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-propan-2-ylphenoxy)acetate
CID 8598526
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 8534566
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8521648
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 29364003
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenoxy)acetate
CID 8601377
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 61313489
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17358710
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 9487222
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 39796930
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chlorophenoxy)acetate
CID 40755686

Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate (CID 8521349) is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate is CC(C)c1ccc(-c2noc(COC(=O)COc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate?
The InChIKey is CBNRRJZUCWRHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14(2)16-5-7-17(8-6-16)21-23-19(28-24-21)12-27-20(25)13-26-18-9-3-15(11-22)4-10-18/h3-10,14H,12-13H2,1-2H3.
What are the key properties of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate?
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate has a molecular weight of 377.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 8521349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).