2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide

C24H20IN3O5 — CID 43903830

About 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide

2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide (PubChem CID 43903830) has the molecular formula C24H20IN3O5 and a molecular weight of 557.34 g/mol. Its IUPAC name is 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
• PubChem CID: 43903830
• Molecular Formula: C24H20IN3O5
• Molecular Weight: 557.34 g/mol
• Exact Mass: 557.04
• IUPAC Name: 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
• SMILES: COc1cc(-c2noc(-c3ccccc3NC(=O)c3ccccc3I)n2)cc(OC)c1OC
• InChI: InChI=1S/C24H20IN3O5/c1-30-19-12-14(13-20(31-2)21(19)32-3)22-27-24(33-28-22)16-9-5-7-11-18(16)26-23(29)15-8-4-6-10-17(15)25/h4-13H,1-3H3,(H,26,29)
• InChIKey: XQOWTTAACMTZFE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.34
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?

The IUPAC name of 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide (CID 43903830) is 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide.

What is the SMILES notation for 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?

The canonical SMILES for 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide is COc1cc(-c2noc(-c3ccccc3NC(=O)c3ccccc3I)n2)cc(OC)c1OC.

What is the InChIKey of 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?

The InChIKey is XQOWTTAACMTZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN3O5/c1-30-19-12-14(13-20(31-2)21(19)32-3)22-27-24(33-28-22)16-9-5-7-11-18(16)26-23(29)15-8-4-6-10-17(15)25/h4-13H,1-3H3,(H,26,29).

What are the key properties of 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide?

2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide has a molecular weight of 557.34 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 43903830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).