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

C21H18Cl2F3N3O3 — CID 136625629

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide (PubChem CID 136625629) has the molecular formula C21H18Cl2F3N3O3 and a molecular weight of 488.29 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide
• PubChem CID: 136625629
• Molecular Formula: C21H18Cl2F3N3O3
• Molecular Weight: 488.29 g/mol
• Exact Mass: 487.07
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide
• SMILES: CCO/N=C\NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
• InChI: InChI=1S/C21H18Cl2F3N3O3/c1-3-31-28-11-27-19(30)17-5-4-13(6-12(17)2)18-10-20(32-29-18,21(24,25)26)14-7-15(22)9-16(23)8-14/h4-9,11H,3,10H2,1-2H3,(H,27,28,30)
• InChIKey: CDPRHCUJRDHERO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.29
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide (CID 136625629) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide.

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

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide is CCO/N=C\NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.

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

The InChIKey is CDPRHCUJRDHERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O3/c1-3-31-28-11-27-19(30)17-5-4-13(6-12(17)2)18-10-20(32-29-18,21(24,25)26)14-7-15(22)9-16(23)8-14/h4-9,11H,3,10H2,1-2H3,(H,27,28,30).

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide has a molecular weight of 488.29 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(Z)-ethoxyiminomethyl]-2-methylbenzamide is sourced from PubChem (CID 136625629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).