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

C24H16Cl2F4N2O5 — CID 66556028

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(1-hydroxycyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (PubChem CID 66556028) has the molecular formula C24H16Cl2F4N2O5 and a molecular weight of 559.30 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(1-hydroxycyclopropanecarbonyl)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'-(1-hydroxycyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• PubChem CID: 66556028
• Molecular Formula: C24H16Cl2F4N2O5
• Molecular Weight: 559.30 g/mol
• Exact Mass: 558.04
• IUPAC Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(1-hydroxycyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: O=C1OC2(CN(C(=O)C3(O)CC3)C2)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21
• InChI: InChI=1S/C24H16Cl2F4N2O5/c25-15-6-12(7-16(26)18(15)27)23(24(28,29)30)8-17(31-37-23)11-1-2-14-13(5-11)19(33)36-22(14)9-32(10-22)20(34)21(35)3-4-21/h1-2,5-7,35H,3-4,8-10H2
• InChIKey: USKZCVDHOMVVGD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.30
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'-(1-hydroxycyclopropanecarbonyl)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'-(1-hydroxycyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66556028) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(1-hydroxycyclopropanecarbonyl)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'-(1-hydroxycyclopropanecarbonyl)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'-(1-hydroxycyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is O=C1OC2(CN(C(=O)C3(O)CC3)C2)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21.

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

The InChIKey is USKZCVDHOMVVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F4N2O5/c25-15-6-12(7-16(26)18(15)27)23(24(28,29)30)8-17(31-37-23)11-1-2-14-13(5-11)19(33)36-22(14)9-32(10-22)20(34)21(35)3-4-21/h1-2,5-7,35H,3-4,8-10H2.

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(1-hydroxycyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one has a molecular weight of 559.30 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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'-(1-hydroxycyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is sourced from PubChem (CID 66556028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).