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

C14H12N2O3 — CID 63344483

IUPAC4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(-c2cc3ccccc3o2)no1
InChIInChI=1S/C14H12N2O3/c1-9(17)6-7-13-15-14(16-19-13)12-8-10-4-2-3-5-11(10)18-12/h2-5,8H,6-7H2,1H3
InChIKeyQSPYJZJDMWIVGW-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.00
Rot. Bonds4

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

4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344483) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344483
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(-c2cc3ccccc3o2)no1
InChIInChI=1S/C14H12N2O3/c1-9(17)6-7-13-15-14(16-19-13)12-8-10-4-2-3-5-11(10)18-12/h2-5,8H,6-7H2,1H3
InChIKeyQSPYJZJDMWIVGW-UHFFFAOYSA-N
XLogP3.00
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 63344525
N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63090592
1-amino-3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66001189
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55201236
3-(1-benzofuran-2-yl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092011
2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073618
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106524747
1-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-2-amine
CID 166230203
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
4-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 113337370
3-(1-benzofuran-2-yl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 63091500
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9369742

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344483) is 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)CCc1nc(-c2cc3ccccc3o2)no1.
What is the InChIKey of 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is QSPYJZJDMWIVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-9(17)6-7-13-15-14(16-19-13)12-8-10-4-2-3-5-11(10)18-12/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 256.26 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).