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

C14H16N2O4 — CID 103399766

IUPAC1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(-c2cc(OC)cc(OC)c2)no1
InChIInChI=1S/C14H16N2O4/c1-4-10(17)7-13-15-14(16-20-13)9-5-11(18-2)8-12(6-9)19-3/h5-6,8H,4,7H2,1-3H3
InChIKeyUEHBMANIBWMWGA-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.28
Rot. Bonds6

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

1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 103399766) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID103399766
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(-c2cc(OC)cc(OC)c2)no1
InChIInChI=1S/C14H16N2O4/c1-4-10(17)7-13-15-14(16-20-13)9-5-11(18-2)8-12(6-9)19-3/h5-6,8H,4,7H2,1-3H3
InChIKeyUEHBMANIBWMWGA-UHFFFAOYSA-N
XLogP2.28
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 82358645
N-[(2R)-butan-2-yl]-N-[2-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylbutanamide
CID 98372425
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
5-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103399467
1-cyclopropyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344667
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dipropylacetamide
CID 110416420
1-[3,4-bis(4-methoxyphenyl)-1,2-oxazol-5-yl]butan-2-one
CID 90334997
1-(3,5-dimethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 42797835
3-(3,5-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 103399678
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107915734
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 107504612
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 103399766) is 1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CCC(=O)Cc1nc(-c2cc(OC)cc(OC)c2)no1.
What is the InChIKey of 1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is UEHBMANIBWMWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-4-10(17)7-13-15-14(16-20-13)9-5-11(18-2)8-12(6-9)19-3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 276.29 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 103399766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).