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

C21H21N3O4 — CID 16955931

IUPAC1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(c3nc(-c4ccccc4C)no3)CC2=O)cc1OC
InChIInChI=1S/C21H21N3O4/c1-13-6-4-5-7-16(13)20-22-21(28-23-20)14-10-19(25)24(12-14)15-8-9-17(26-2)18(11-15)27-3/h4-9,11,14H,10,12H2,1-3H3
InChIKeyCDTYAVKAYHIJKK-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.58
Rot. Bonds5

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

1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 16955931) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID16955931
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(c3nc(-c4ccccc4C)no3)CC2=O)cc1OC
InChIInChI=1S/C21H21N3O4/c1-13-6-4-5-7-16(13)20-22-21(28-23-20)14-10-19(25)24(12-14)15-8-9-17(26-2)18(11-15)27-3/h4-9,11,14H,10,12H2,1-3H3
InChIKeyCDTYAVKAYHIJKK-UHFFFAOYSA-N
XLogP3.58
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 16955931) is 1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is COc1ccc(N2CC(c3nc(-c4ccccc4C)no3)CC2=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is CDTYAVKAYHIJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-6-4-5-7-16(13)20-22-21(28-23-20)14-10-19(25)24(12-14)15-8-9-17(26-2)18(11-15)27-3/h4-9,11,14H,10,12H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 379.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 16955931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).