4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide

C21H16Cl2F5N3O4 — CID 136658871

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide (PubChem CID 136658871) has the molecular formula C21H16Cl2F5N3O4 and a molecular weight of 540.27 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide
• PubChem CID: 136658871
• Molecular Formula: C21H16Cl2F5N3O4
• Molecular Weight: 540.27 g/mol
• Exact Mass: 539.04
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide
• SMILES: CCON=CNC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1OC(F)F
• InChI: InChI=1S/C21H16Cl2F5N3O4/c1-2-33-30-10-29-18(32)15-4-3-11(5-17(15)34-19(24)25)16-9-20(35-31-16,21(26,27)28)12-6-13(22)8-14(23)7-12/h3-10,19,31H,2H2,1H3,(H,29,30,32)
• InChIKey: OKWYWYPUZMXMOD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 81.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.27
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide (CID 136658871) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide is CCON=CNC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1OC(F)F.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide?

The InChIKey is OKWYWYPUZMXMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F5N3O4/c1-2-33-30-10-29-18(32)15-4-3-11(5-17(15)34-19(24)25)16-9-20(35-31-16,21(26,27)28)12-6-13(22)8-14(23)7-12/h3-10,19,31H,2H2,1H3,(H,29,30,32).

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide has a molecular weight of 540.27 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide is sourced from PubChem (CID 136658871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).