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

C13H14N2O3 — CID 55201236

IUPAC4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCOc1ccccc1-c1noc(CCC(C)=O)n1
InChIInChI=1S/C13H14N2O3/c1-9(16)7-8-12-14-13(15-18-12)10-5-3-4-6-11(10)17-2/h3-6H,7-8H2,1-2H3
InChIKeyOAOHJCAHHVZSPU-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.27
Rot. Bonds5

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

4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 55201236) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID55201236
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCOc1ccccc1-c1noc(CCC(C)=O)n1
InChIInChI=1S/C13H14N2O3/c1-9(16)7-8-12-14-13(15-18-12)10-5-3-4-6-11(10)17-2/h3-6H,7-8H2,1-2H3
InChIKeyOAOHJCAHHVZSPU-UHFFFAOYSA-N
XLogP2.27
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 2019912
N-[2-(2-methoxyphenyl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 50957271
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 3721998
N-[(2-fluorophenyl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330856
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 5130333
N-[2-(4-methoxyphenoxy)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330882
4-fluoro-N-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 4976328
N-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]methanesulfonamide
CID 4973301
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
N-(3,5-dimethylphenyl)-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 46263739
4-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoic acid
CID 17234719
N-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propane-1-sulfonamide
CID 110324093

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 55201236) is 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is COc1ccccc1-c1noc(CCC(C)=O)n1.
What is the InChIKey of 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is OAOHJCAHHVZSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(16)7-8-12-14-13(15-18-12)10-5-3-4-6-11(10)17-2/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 246.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 55201236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).