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

C24H18Cl2F4N2O4 — CID 66556361

About 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(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-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (PubChem CID 66556361) has the molecular formula C24H18Cl2F4N2O4 and a molecular weight of 545.32 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(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-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• PubChem CID: 66556361
• Molecular Formula: C24H18Cl2F4N2O4
• Molecular Weight: 545.32 g/mol
• Exact Mass: 544.06
• IUPAC Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: CC(C)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/C24H18Cl2F4N2O4/c1-11(2)20(33)32-9-22(10-32)15-4-3-12(5-14(15)21(34)35-22)18-8-23(36-31-18,24(28,29)30)13-6-16(25)19(27)17(26)7-13/h3-7,11H,8-10H2,1-2H3
• InChIKey: MLISZIFJIPXKMH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.32
LogP ≤ 5	5.58
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 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(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-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66556361) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(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-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-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is CC(C)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-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one?

The InChIKey is MLISZIFJIPXKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F4N2O4/c1-11(2)20(33)32-9-22(10-32)15-4-3-12(5-14(15)21(34)35-22)18-8-23(36-31-18,24(28,29)30)13-6-16(25)19(27)17(26)7-13/h3-7,11H,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-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-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one has a molecular weight of 545.32 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-methylpropanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is sourced from PubChem (CID 66556361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).