1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

C21H26N2O5 — CID 55551879

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILESCC(C)OCc1c(C(=O)OC(C)c2nc(C(C)(C)C)no2)oc2ccccc12
InChIInChI=1S/C21H26N2O5/c1-12(2)25-11-15-14-9-7-8-10-16(14)27-17(15)19(24)26-13(3)18-22-20(23-28-18)21(4,5)6/h7-10,12-13H,11H2,1-6H3
InChIKeyRBLRGROKJJLYGN-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.96
Rot. Bonds6

About 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 55551879) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
PubChem CID55551879
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
SMILESCC(C)OCc1c(C(=O)OC(C)c2nc(C(C)(C)C)no2)oc2ccccc12
InChIInChI=1S/C21H26N2O5/c1-12(2)25-11-15-14-9-7-8-10-16(14)27-17(15)19(24)26-13(3)18-22-20(23-28-18)21(4,5)6/h7-10,12-13H,11H2,1-6H3
InChIKeyRBLRGROKJJLYGN-UHFFFAOYSA-N
XLogP4.96
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (CID 55551879) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is CC(C)OCc1c(C(=O)OC(C)c2nc(C(C)(C)C)no2)oc2ccccc12.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is RBLRGROKJJLYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-12(2)25-11-15-14-9-7-8-10-16(14)27-17(15)19(24)26-13(3)18-22-20(23-28-18)21(4,5)6/h7-10,12-13H,11H2,1-6H3.
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55551879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).