tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

C25H22Cl2F4N2O4 — CID 66555513

About tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate (PubChem CID 66555513) has the molecular formula C25H22Cl2F4N2O4 and a molecular weight of 561.36 g/mol. Its IUPAC name is tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
• PubChem CID: 66555513
• Molecular Formula: C25H22Cl2F4N2O4
• Molecular Weight: 561.36 g/mol
• Exact Mass: 560.09
• IUPAC Name: tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C25H22Cl2F4N2O4/c1-22(2,3)36-21(34)33-11-23(12-33)16-5-4-13(6-14(16)10-35-23)19-9-24(37-32-19,25(29,30)31)15-7-17(26)20(28)18(27)8-15/h4-8H,9-12H2,1-3H3
• InChIKey: UPKCAVPJPFAJRR-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.36
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The IUPAC name of tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate (CID 66555513) is tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.

What is the InChIKey of tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The InChIKey is UPKCAVPJPFAJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F4N2O4/c1-22(2,3)36-21(34)33-11-23(12-33)16-5-4-13(6-14(16)10-35-23)19-9-24(37-32-19,25(29,30)31)15-7-17(26)20(28)18(27)8-15/h4-8H,9-12H2,1-3H3.

What are the key properties of tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate has a molecular weight of 561.36 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 66555513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).