N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide

C23H19ClN4O5 — CID 83277253

About N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide

N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide (PubChem CID 83277253) has the molecular formula C23H19ClN4O5 and a molecular weight of 466.88 g/mol. Its IUPAC name is N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
• PubChem CID: 83277253
• Molecular Formula: C23H19ClN4O5
• Molecular Weight: 466.88 g/mol
• Exact Mass: 466.10
• IUPAC Name: N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
• SMILES: Cc1ccc(-c2noc(CCN(Cc3ccco3)C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1Cl
• InChI: InChI=1S/C23H19ClN4O5/c1-15-7-8-16(13-20(15)24)22-25-21(33-26-22)9-10-27(14-19-6-3-11-32-19)23(29)17-4-2-5-18(12-17)28(30)31/h2-8,11-13H,9-10,14H2,1H3
• InChIKey: OIXZJSBDHUDJEA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 115.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.88
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?

The IUPAC name of N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide (CID 83277253) is N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide.

What is the SMILES notation for N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?

The canonical SMILES for N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide is Cc1ccc(-c2noc(CCN(Cc3ccco3)C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1Cl.

What is the InChIKey of N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?

The InChIKey is OIXZJSBDHUDJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5/c1-15-7-8-16(13-20(15)24)22-25-21(33-26-22)9-10-27(14-19-6-3-11-32-19)23(29)17-4-2-5-18(12-17)28(30)31/h2-8,11-13H,9-10,14H2,1H3.

What are the key properties of N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?

N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide has a molecular weight of 466.88 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 83277253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).