4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

C21H19N3O5 — CID 16955991

IUPAC4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccc(N2CC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2=O)cc1
InChIInChI=1S/C21H19N3O5/c1-2-26-16-6-4-15(5-7-16)24-11-14(10-19(24)25)21-22-20(23-29-21)13-3-8-17-18(9-13)28-12-27-17/h3-9,14H,2,10-12H2,1H3
InChIKeyQPUUHVFLHABVHQ-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.38
Rot. Bonds5

About 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one

4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (PubChem CID 16955991) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
PubChem CID16955991
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccc(N2CC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2=O)cc1
InChIInChI=1S/C21H19N3O5/c1-2-26-16-6-4-15(5-7-16)24-11-14(10-19(24)25)21-22-20(23-29-21)13-3-8-17-18(9-13)28-12-27-17/h3-9,14H,2,10-12H2,1H3
InChIKeyQPUUHVFLHABVHQ-UHFFFAOYSA-N
XLogP3.38
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42891589
(4S)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 41455272
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 16955902
(4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586113
(4R)-4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 41015202
4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
CID 95092146
4-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 16955996
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 16955961
1-(4-methoxyphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 16955954
1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942
4-[3-[4-(4-fluorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 46378623
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 16955927

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one (CID 16955991) is 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is CCOc1ccc(N2CC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2=O)cc1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
The InChIKey is QPUUHVFLHABVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-2-26-16-6-4-15(5-7-16)24-11-14(10-19(24)25)21-22-20(23-29-21)13-3-8-17-18(9-13)28-12-27-17/h3-9,14H,2,10-12H2,1H3.
What are the key properties of 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one?
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one has a molecular weight of 393.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(4-ethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 16955991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).