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

C25H18Cl2F4N2O4 — CID 66556029

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

1'-(cyclobutanecarbonyl)-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 66556029) has the molecular formula C25H18Cl2F4N2O4 and a molecular weight of 557.33 g/mol. Its IUPAC name is 1'-(cyclobutanecarbonyl)-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'-(cyclobutanecarbonyl)-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: 66556029
• Molecular Formula: C25H18Cl2F4N2O4
• Molecular Weight: 557.33 g/mol
• Exact Mass: 556.06
• IUPAC Name: 1'-(cyclobutanecarbonyl)-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: O=C1OC2(CN(C(=O)C3CCC3)C2)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21
• InChI: InChI=1S/C25H18Cl2F4N2O4/c26-17-7-14(8-18(27)20(17)28)24(25(29,30)31)9-19(32-37-24)13-4-5-16-15(6-13)22(35)36-23(16)10-33(11-23)21(34)12-2-1-3-12/h4-8,12H,1-3,9-11H2
• InChIKey: AIFXDDYWHQKXLJ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.33
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'-(cyclobutanecarbonyl)-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'-(cyclobutanecarbonyl)-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66556029) is 1'-(cyclobutanecarbonyl)-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'-(cyclobutanecarbonyl)-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'-(cyclobutanecarbonyl)-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one is O=C1OC2(CN(C(=O)C3CCC3)C2)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21.

What is the InChIKey of 1'-(cyclobutanecarbonyl)-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 AIFXDDYWHQKXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F4N2O4/c26-17-7-14(8-18(27)20(17)28)24(25(29,30)31)9-19(32-37-24)13-4-5-16-15(6-13)22(35)36-23(16)10-33(11-23)21(34)12-2-1-3-12/h4-8,12H,1-3,9-11H2.

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

1'-(cyclobutanecarbonyl)-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 557.33 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(cyclobutanecarbonyl)-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 66556029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).