[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate

C21H17N3O5 — CID 46788877

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(-c2noc(COC(=O)C(C)N3C(=O)c4ccccc4C3=O)n2)cc1
InChIInChI=1S/C21H17N3O5/c1-12-7-9-14(10-8-12)18-22-17(29-23-18)11-28-21(27)13(2)24-19(25)15-5-3-4-6-16(15)20(24)26/h3-10,13H,11H2,1-2H3
InChIKeyXIVHWVSMLFVDJJ-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.77
Rot. Bonds5

About [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46788877) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46788877
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(-c2noc(COC(=O)C(C)N3C(=O)c4ccccc4C3=O)n2)cc1
InChIInChI=1S/C21H17N3O5/c1-12-7-9-14(10-8-12)18-22-17(29-23-18)11-28-21(27)13(2)24-19(25)15-5-3-4-6-16(15)20(24)26/h3-10,13H,11H2,1-2H3
InChIKeyXIVHWVSMLFVDJJ-UHFFFAOYSA-N
XLogP2.77
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55944378
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46527236
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55355936
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8749844
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926274
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 55529643
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 20896118
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-phenylsulfanylpropanoate
CID 8569046
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 35533186
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511048

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 46788877) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc(-c2noc(COC(=O)C(C)N3C(=O)c4ccccc4C3=O)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is XIVHWVSMLFVDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-12-7-9-14(10-8-12)18-22-17(29-23-18)11-28-21(27)13(2)24-19(25)15-5-3-4-6-16(15)20(24)26/h3-10,13H,11H2,1-2H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 391.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46788877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).