N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide

C21H18ClN3O4 — CID 53104986

About N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide

N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53104986) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 53104986
• Molecular Formula: C21H18ClN3O4
• Molecular Weight: 411.85 g/mol
• Exact Mass: 411.10
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
• SMILES: COc1ccc2oc(-c3noc(C(=O)NCCc4ccc(Cl)cc4)n3)c(C)c2c1
• InChI: InChI=1S/C21H18ClN3O4/c1-12-16-11-15(27-2)7-8-17(16)28-18(12)19-24-21(29-25-19)20(26)23-10-9-13-3-5-14(22)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,26)
• InChIKey: UDAGZXHKXPXVHY-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.85
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide (CID 53104986) is N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide is COc1ccc2oc(-c3noc(C(=O)NCCc4ccc(Cl)cc4)n3)c(C)c2c1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is UDAGZXHKXPXVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-12-16-11-15(27-2)7-8-17(16)28-18(12)19-24-21(29-25-19)20(26)23-10-9-13-3-5-14(22)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,26).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide?

N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53104986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).