4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide

C21H17Cl2F3N2O3 — CID 137058833

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide (PubChem CID 137058833) has the molecular formula C21H17Cl2F3N2O3 and a molecular weight of 473.28 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide
• PubChem CID: 137058833
• Molecular Formula: C21H17Cl2F3N2O3
• Molecular Weight: 473.28 g/mol
• Exact Mass: 472.06
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide
• SMILES: CON=CNC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)cc1C
• InChI: InChI=1S/C21H17Cl2F3N2O3/c1-12-5-13(3-4-18(12)19(29)27-11-28-30-2)14-9-20(31-10-14,21(24,25)26)15-6-16(22)8-17(23)7-15/h3-9,11H,10H2,1-2H3,(H,27,28,29)
• InChIKey: XFVQPSSLJUTQEZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.28
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide (CID 137058833) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide is CON=CNC(=O)c1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)cc1C.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide?

The InChIKey is XFVQPSSLJUTQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O3/c1-12-5-13(3-4-18(12)19(29)27-11-28-30-2)14-9-20(31-10-14,21(24,25)26)15-6-16(22)8-17(23)7-15/h3-9,11H,10H2,1-2H3,(H,27,28,29).

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide has a molecular weight of 473.28 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-N-(methoxyiminomethyl)-2-methylbenzamide is sourced from PubChem (CID 137058833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).