3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one

C18H23N3O4 — CID 2992728

IUPAC3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1cc(-c2noc(CCC(=O)N3CCCC3)n2)ccc1OC
InChIInChI=1S/C18H23N3O4/c1-3-24-15-12-13(6-7-14(15)23-2)18-19-16(25-20-18)8-9-17(22)21-10-4-5-11-21/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyFVTQURYYYBPTJR-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.70
Rot. Bonds7

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

3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 2992728) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID2992728
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1cc(-c2noc(CCC(=O)N3CCCC3)n2)ccc1OC
InChIInChI=1S/C18H23N3O4/c1-3-24-15-12-13(6-7-14(15)23-2)18-19-16(25-20-18)8-9-17(22)21-10-4-5-11-21/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyFVTQURYYYBPTJR-UHFFFAOYSA-N
XLogP2.70
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one
CID 121308085
1-piperidin-1-yl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3809016
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 2986039
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 2985031
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541245
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 2989774
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
3-[3-(1H-indol-6-yl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 71701015
1-[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 53148685
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide
CID 2989452

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 2992728) is 3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one is CCOc1cc(-c2noc(CCC(=O)N3CCCC3)n2)ccc1OC.
What is the InChIKey of 3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is FVTQURYYYBPTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-24-15-12-13(6-7-14(15)23-2)18-19-16(25-20-18)8-9-17(22)21-10-4-5-11-21/h6-7,12H,3-5,8-11H2,1-2H3.
What are the key properties of 3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 345.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 2992728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).