[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

C22H23N3O5 — CID 8521648

IUPAC[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)OCc2nc(-c3ccc(C(C)C)cc3)no2)cc1
InChIInChI=1S/C22H23N3O5/c1-15(2)17-6-8-18(9-7-17)22-24-20(30-25-22)13-28-21(26)14-29-23-12-16-4-10-19(27-3)11-5-16/h4-12,15H,13-14H2,1-3H3/b23-12-
InChIKeyLSJQYBQJZHNSSG-FMCGGJTJSA-N
MW409.44 g/mol
LogP3.96
Rot. Bonds9

About [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 8521648) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
PubChem CID8521648
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)OCc2nc(-c3ccc(C(C)C)cc3)no2)cc1
InChIInChI=1S/C22H23N3O5/c1-15(2)17-6-8-18(9-7-17)22-24-20(30-25-22)13-28-21(26)14-29-23-12-16-4-10-19(27-3)11-5-16/h4-12,15H,13-14H2,1-3H3/b23-12-
InChIKeyLSJQYBQJZHNSSG-FMCGGJTJSA-N
XLogP3.96
TPSA96.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate with MolForge

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Related Compounds

[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-(4-ethoxyphenoxy)acetate
CID 8522826
(Z)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(4-propan-2-ylphenyl)methanimine
CID 7702638
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate
CID 8521349
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8551423
[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
ethyl 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475467
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-propan-2-ylphenoxy)acetate
CID 8598526
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925967
[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

Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (CID 8521648) is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is COc1ccc(/C=N\OCC(=O)OCc2nc(-c3ccc(C(C)C)cc3)no2)cc1.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The InChIKey is LSJQYBQJZHNSSG-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-15(2)17-6-8-18(9-7-17)22-24-20(30-25-22)13-28-21(26)14-29-23-12-16-4-10-19(27-3)11-5-16/h4-12,15H,13-14H2,1-3H3/b23-12-.
What are the key properties of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 409.44 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 8521648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).