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

C22H14Cl2F4N2O4 — CID 66556027

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

1'-acetyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one (PubChem CID 66556027) has the molecular formula C22H14Cl2F4N2O4 and a molecular weight of 517.26 g/mol. Its IUPAC name is 1'-acetyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one.

Molecular Properties

• Compound Name: 1'-acetyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one
• PubChem CID: 66556027
• Molecular Formula: C22H14Cl2F4N2O4
• Molecular Weight: 517.26 g/mol
• Exact Mass: 516.03
• IUPAC Name: 1'-acetyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: CC(=O)N1CC2(C1)OC(=O)c1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C22H14Cl2F4N2O4/c1-10(31)30-8-20(9-30)14-3-2-11(4-13(14)19(32)33-20)17-7-21(34-29-17,22(26,27)28)12-5-15(23)18(25)16(24)6-12/h2-6H,7-9H2,1H3
• InChIKey: JHDYVJIBYAVSBC-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.26
LogP ≤ 5	4.94
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 1'-acetyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one?

The IUPAC name of 1'-acetyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66556027) is 1'-acetyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one.

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

The canonical SMILES for 1'-acetyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one is CC(=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 1'-acetyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one?

The InChIKey is JHDYVJIBYAVSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F4N2O4/c1-10(31)30-8-20(9-30)14-3-2-11(4-13(14)19(32)33-20)17-7-21(34-29-17,22(26,27)28)12-5-15(23)18(25)16(24)6-12/h2-6H,7-9H2,1H3.

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

1'-acetyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one has a molecular weight of 517.26 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-acetyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one is sourced from PubChem (CID 66556027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).