2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone

C21H21N3O3 — CID 91915224

IUPAC2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCC(c3noc(-c4ccccc4)n3)C2)cc1
InChIInChI=1S/C21H21N3O3/c1-15-7-9-18(10-8-15)26-14-19(25)24-12-11-17(13-24)20-22-21(27-23-20)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3
InChIKeyPEFMFXXHDGCOPY-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.44
Rot. Bonds5

About 2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone

2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 91915224) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID91915224
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCC(c3noc(-c4ccccc4)n3)C2)cc1
InChIInChI=1S/C21H21N3O3/c1-15-7-9-18(10-8-15)26-14-19(25)24-12-11-17(13-24)20-22-21(27-23-20)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3
InChIKeyPEFMFXXHDGCOPY-UHFFFAOYSA-N
XLogP3.44
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone (CID 91915224) is 2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCC(c3noc(-c4ccccc4)n3)C2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is PEFMFXXHDGCOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15-7-9-18(10-8-15)26-14-19(25)24-12-11-17(13-24)20-22-21(27-23-20)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3.
What are the key properties of 2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone?
2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 363.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[3-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91915224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).