4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one

C23H21N3O5 — CID 46390867

About 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one

4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 46390867) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
• PubChem CID: 46390867
• Molecular Formula: C23H21N3O5
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.15
• IUPAC Name: 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
• SMILES: COc1ccc(N2CC(c3nc(-c4oc5ccc(OC)cc5c4C)no3)CC2=O)cc1
• InChI: InChI=1S/C23H21N3O5/c1-13-18-11-17(29-3)8-9-19(18)30-21(13)22-24-23(31-25-22)14-10-20(27)26(12-14)15-4-6-16(28-2)7-5-15/h4-9,11,14H,10,12H2,1-3H3
• InChIKey: HDSAOAYXEYATEA-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 90.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (CID 46390867) is 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2CC(c3nc(-c4oc5ccc(OC)cc5c4C)no3)CC2=O)cc1.

What is the InChIKey of 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?

The InChIKey is HDSAOAYXEYATEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13-18-11-17(29-3)8-9-19(18)30-21(13)22-24-23(31-25-22)14-10-20(27)26(12-14)15-4-6-16(28-2)7-5-15/h4-9,11,14H,10,12H2,1-3H3.

What are the key properties of 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?

4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 419.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 46390867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).