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

C24H18Cl2F4N2O4 — CID 66555689

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

1'-butanoyl-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 66555689) has the molecular formula C24H18Cl2F4N2O4 and a molecular weight of 545.32 g/mol. Its IUPAC name is 1'-butanoyl-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'-butanoyl-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: 66555689
• Molecular Formula: C24H18Cl2F4N2O4
• Molecular Weight: 545.32 g/mol
• Exact Mass: 544.06
• IUPAC Name: 1'-butanoyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: CCCC(=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/c1-2-3-19(33)32-10-22(11-32)15-5-4-12(6-14(15)21(34)35-22)18-9-23(36-31-18,24(28,29)30)13-7-16(25)20(27)17(26)8-13/h4-8H,2-3,9-11H2,1H3
• InChIKey: SBZRAMGUNSTXES-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.32
LogP ≤ 5	5.72
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'-butanoyl-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'-butanoyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66555689) is 1'-butanoyl-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'-butanoyl-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'-butanoyl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one is CCCC(=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'-butanoyl-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 SBZRAMGUNSTXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F4N2O4/c1-2-3-19(33)32-10-22(11-32)15-5-4-12(6-14(15)21(34)35-22)18-9-23(36-31-18,24(28,29)30)13-7-16(25)20(27)17(26)8-13/h4-8H,2-3,9-11H2,1H3.

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

1'-butanoyl-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 545.32 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-butanoyl-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 66555689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).