4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C14H14N2O4 — CID 65352142

IUPAC4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C14H14N2O4/c1-9(17)6-7-13-15-14(16-20-13)12-8-18-10-4-2-3-5-11(10)19-12/h2-5,12H,6-8H2,1H3
InChIKeyYCAJEWLHHVHZMP-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.10
Rot. Bonds4

About 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65352142) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65352142
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C14H14N2O4/c1-9(17)6-7-13-15-14(16-20-13)12-8-18-10-4-2-3-5-11(10)19-12/h2-5,12H,6-8H2,1H3
InChIKeyYCAJEWLHHVHZMP-UHFFFAOYSA-N
XLogP2.10
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65352142) is 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)CCc1nc(C2COc3ccccc3O2)no1.
What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is YCAJEWLHHVHZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9(17)6-7-13-15-14(16-20-13)12-8-18-10-4-2-3-5-11(10)19-12/h2-5,12H,6-8H2,1H3.
What are the key properties of 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 274.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65352142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).