1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate

C18H22N2O4 — CID 55569608

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC(C)c2nc(C(C)(C)C)no2)cc1
InChIInChI=1S/C18H22N2O4/c1-6-11-22-14-9-7-13(8-10-14)16(21)23-12(2)15-19-17(20-24-15)18(3,4)5/h6-10,12H,1,11H2,2-5H3
InChIKeyCLPJZLHPGXOWKY-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.85
Rot. Bonds6

About 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate (PubChem CID 55569608) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate
PubChem CID55569608
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC(C)c2nc(C(C)(C)C)no2)cc1
InChIInChI=1S/C18H22N2O4/c1-6-11-22-14-9-7-13(8-10-14)16(21)23-12(2)15-19-17(20-24-15)18(3,4)5/h6-10,12H,1,11H2,2-5H3
InChIKeyCLPJZLHPGXOWKY-UHFFFAOYSA-N
XLogP3.85
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate
CID 55544853
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 3,4-dimethoxybenzoate
CID 31437668
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 55545119
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 51932454
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 31531796
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-(4-methoxyphenyl)acetate
CID 55545052
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 5-methylpyrazine-2-carboxylate
CID 31437481
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate
CID 31531901
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-methylpropanoate
CID 55553227
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-phenylacetate
CID 55553350
4-(2-amino-2-oxoethoxy)-N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 119138870
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55554140

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate (CID 55569608) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OC(C)c2nc(C(C)(C)C)no2)cc1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate?
The InChIKey is CLPJZLHPGXOWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-6-11-22-14-9-7-13(8-10-14)16(21)23-12(2)15-19-17(20-24-15)18(3,4)5/h6-10,12H,1,11H2,2-5H3.
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate has a molecular weight of 330.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate is sourced from PubChem (CID 55569608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).