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

C24H16Cl3F3N2O4 — CID 66555687

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

1'-(cyclopropanecarbonyl)-6-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one (PubChem CID 66555687) has the molecular formula C24H16Cl3F3N2O4 and a molecular weight of 559.76 g/mol. Its IUPAC name is 1'-(cyclopropanecarbonyl)-6-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one.

Molecular Properties

• Compound Name: 1'-(cyclopropanecarbonyl)-6-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one
• PubChem CID: 66555687
• Molecular Formula: C24H16Cl3F3N2O4
• Molecular Weight: 559.76 g/mol
• Exact Mass: 558.01
• IUPAC Name: 1'-(cyclopropanecarbonyl)-6-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: O=C1OC2(CN(C(=O)C3CC3)C2)c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc21
• InChI: InChI=1S/C24H16Cl3F3N2O4/c25-16-6-13(7-17(26)19(16)27)23(24(28,29)30)8-18(31-36-23)12-3-4-15-14(5-12)21(34)35-22(15)9-32(10-22)20(33)11-1-2-11/h3-7,11H,1-2,8-10H2
• InChIKey: ZARQVVKNKTZGPM-UHFFFAOYSA-N
• XLogP: 5.85
• 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	559.76
LogP ≤ 5	5.85
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'-(cyclopropanecarbonyl)-6-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one?

The IUPAC name of 1'-(cyclopropanecarbonyl)-6-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66555687) is 1'-(cyclopropanecarbonyl)-6-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one.

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

The canonical SMILES for 1'-(cyclopropanecarbonyl)-6-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one is O=C1OC2(CN(C(=O)C3CC3)C2)c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc21.

What is the InChIKey of 1'-(cyclopropanecarbonyl)-6-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one?

The InChIKey is ZARQVVKNKTZGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl3F3N2O4/c25-16-6-13(7-17(26)19(16)27)23(24(28,29)30)8-18(31-36-23)12-3-4-15-14(5-12)21(34)35-22(15)9-32(10-22)20(33)11-1-2-11/h3-7,11H,1-2,8-10H2.

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

1'-(cyclopropanecarbonyl)-6-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one has a molecular weight of 559.76 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(cyclopropanecarbonyl)-6-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[2-benzofuran-3,3'-azetidine]-1-one is sourced from PubChem (CID 66555687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).