3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

C21H16ClN3O4 — CID 74732897

About 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 74732897) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
• PubChem CID: 74732897
• Molecular Formula: C21H16ClN3O4
• Molecular Weight: 409.83 g/mol
• Exact Mass: 409.08
• IUPAC Name: 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
• SMILES: CCOc1cccc2cc(-c3nnc(NC(=O)C=Cc4ccccc4Cl)o3)oc12
• InChI: InChI=1S/C21H16ClN3O4/c1-2-27-16-9-5-7-14-12-17(28-19(14)16)20-24-25-21(29-20)23-18(26)11-10-13-6-3-4-8-15(13)22/h3-12H,2H2,1H3,(H,23,25,26)
• InChIKey: CPALASIPRFFBAV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.83
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 74732897) is 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is CCOc1cccc2cc(-c3nnc(NC(=O)C=Cc4ccccc4Cl)o3)oc12.

What is the InChIKey of 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?

The InChIKey is CPALASIPRFFBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-2-27-16-9-5-7-14-12-17(28-19(14)16)20-24-25-21(29-20)23-18(26)11-10-13-6-3-4-8-15(13)22/h3-12H,2H2,1H3,(H,23,25,26).

What are the key properties of 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?

3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 409.83 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 74732897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).