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

C19H24BrN3O4 — CID 2985031

IUPAC4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCCOc1cc(-c2noc(CCCC(=O)N3CCCC3)n2)cc(Br)c1OC
InChIInChI=1S/C19H24BrN3O4/c1-3-26-15-12-13(11-14(20)18(15)25-2)19-21-16(27-22-19)7-6-8-17(24)23-9-4-5-10-23/h11-12H,3-10H2,1-2H3
InChIKeyAZSJMMHHGZKFMX-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.85
Rot. Bonds8

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

4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 2985031) has the molecular formula C19H24BrN3O4 and a molecular weight of 438.32 g/mol. Its IUPAC name is 4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID2985031
Molecular FormulaC19H24BrN3O4
Molecular Weight438.32 g/mol
Exact Mass437.10
IUPAC Name4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCCOc1cc(-c2noc(CCCC(=O)N3CCCC3)n2)cc(Br)c1OC
InChIInChI=1S/C19H24BrN3O4/c1-3-26-15-12-13(11-14(20)18(15)25-2)19-21-16(27-22-19)7-6-8-17(24)23-9-4-5-10-23/h11-12H,3-10H2,1-2H3
InChIKeyAZSJMMHHGZKFMX-UHFFFAOYSA-N
XLogP3.85
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.85
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-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2992728
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 119402803
3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 667087
4-(2-ethoxyphenoxy)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652220
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-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone
CID 60585567
3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 2038164
3-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 2986039
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844
4-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 55826511

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 2985031) is 4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is CCOc1cc(-c2noc(CCCC(=O)N3CCCC3)n2)cc(Br)c1OC.
What is the InChIKey of 4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is AZSJMMHHGZKFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O4/c1-3-26-15-12-13(11-14(20)18(15)25-2)19-21-16(27-22-19)7-6-8-17(24)23-9-4-5-10-23/h11-12H,3-10H2,1-2H3.
What are the key properties of 4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one?
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 438.32 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 2985031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).