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

C25H20Cl2F4N2O4 — CID 66555861

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(3-methylbutanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (PubChem CID 66555861) has the molecular formula C25H20Cl2F4N2O4 and a molecular weight of 559.34 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(3-methylbutanoyl)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'-(3-methylbutanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• PubChem CID: 66555861
• Molecular Formula: C25H20Cl2F4N2O4
• Molecular Weight: 559.34 g/mol
• Exact Mass: 558.07
• IUPAC Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(3-methylbutanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: CC(C)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/C25H20Cl2F4N2O4/c1-12(2)5-20(34)33-10-23(11-33)16-4-3-13(6-15(16)22(35)36-23)19-9-24(37-32-19,25(29,30)31)14-7-17(26)21(28)18(27)8-14/h3-4,6-8,12H,5,9-11H2,1-2H3
• InChIKey: ICFKSKGUHMAPRK-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.34
LogP ≤ 5	5.97
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'-(3-methylbutanoyl)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'-(3-methylbutanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66555861) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(3-methylbutanoyl)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'-(3-methylbutanoyl)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'-(3-methylbutanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is CC(C)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 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(3-methylbutanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one?

The InChIKey is ICFKSKGUHMAPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F4N2O4/c1-12(2)5-20(34)33-10-23(11-33)16-4-3-13(6-15(16)22(35)36-23)19-9-24(37-32-19,25(29,30)31)14-7-17(26)21(28)18(27)8-14/h3-4,6-8,12H,5,9-11H2,1-2H3.

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(3-methylbutanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one has a molecular weight of 559.34 g/mol, XLogP of 5.97, 4 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'-(3-methylbutanoyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is sourced from PubChem (CID 66555861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).