3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide

C25H23Cl2N3O5 — CID 11341303

About 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide (PubChem CID 11341303) has the molecular formula C25H23Cl2N3O5 and a molecular weight of 516.38 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
• PubChem CID: 11341303
• Molecular Formula: C25H23Cl2N3O5
• Molecular Weight: 516.38 g/mol
• Exact Mass: 515.10
• IUPAC Name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
• SMILES: COc1ccc(C(=O)NCC2CC(c3cc[n+]([O-])cc3)=NO2)cc1OCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H23Cl2N3O5/c1-33-23-5-3-18(12-24(23)34-11-8-16-2-4-19(26)13-21(16)27)25(31)28-15-20-14-22(29-35-20)17-6-9-30(32)10-7-17/h2-7,9-10,12-13,20H,8,11,14-15H2,1H3,(H,28,31)
• InChIKey: SWXCFUKUNYIBGW-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.38
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide (CID 11341303) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide.

What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide is COc1ccc(C(=O)NCC2CC(c3cc[n+]([O-])cc3)=NO2)cc1OCCc1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?

The InChIKey is SWXCFUKUNYIBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5/c1-33-23-5-3-18(12-24(23)34-11-8-16-2-4-19(26)13-21(16)27)25(31)28-15-20-14-22(29-35-20)17-6-9-30(32)10-7-17/h2-7,9-10,12-13,20H,8,11,14-15H2,1H3,(H,28,31).

What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide has a molecular weight of 516.38 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[3-(1-oxidopyridin-1-ium-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide is sourced from PubChem (CID 11341303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).