6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxy-2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one

C24H18Cl2F4N2O5 — CID 66556025

About 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxy-2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxy-2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (PubChem CID 66556025) has the molecular formula C24H18Cl2F4N2O5 and a molecular weight of 561.32 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxy-2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one.

Molecular Properties

• Compound Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxy-2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• PubChem CID: 66556025
• Molecular Formula: C24H18Cl2F4N2O5
• Molecular Weight: 561.32 g/mol
• Exact Mass: 560.05
• IUPAC Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxy-2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: CC(C)(O)C(=O)N1CC2(C1)OC(=O)c1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C24H18Cl2F4N2O5/c1-21(2,35)20(34)32-9-22(10-32)14-4-3-11(5-13(14)19(33)36-22)17-8-23(37-31-17,24(28,29)30)12-6-15(25)18(27)16(26)7-12/h3-7,35H,8-10H2,1-2H3
• InChIKey: WXJZBAILTLGUBA-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.32
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxy-2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66556025) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxy-2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one.

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

The canonical SMILES for 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxy-2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is CC(C)(O)C(=O)N1CC2(C1)OC(=O)c1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.

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

The InChIKey is WXJZBAILTLGUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F4N2O5/c1-21(2,35)20(34)32-9-22(10-32)14-4-3-11(5-13(14)19(33)36-22)17-8-23(37-31-17,24(28,29)30)12-6-15(25)18(27)16(26)7-12/h3-7,35H,8-10H2,1-2H3.

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxy-2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one has a molecular weight of 561.32 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxy-2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is sourced from PubChem (CID 66556025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).