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

C24H18Cl2F4N2O4 — CID 66556532

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

[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1-hydroxycyclopropyl)methanone (PubChem CID 66556532) has the molecular formula C24H18Cl2F4N2O4 and a molecular weight of 545.32 g/mol. Its IUPAC name is [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1-hydroxycyclopropyl)methanone.

Molecular Properties

• Compound Name: [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1-hydroxycyclopropyl)methanone
• PubChem CID: 66556532
• Molecular Formula: C24H18Cl2F4N2O4
• Molecular Weight: 545.32 g/mol
• Exact Mass: 544.06
• IUPAC Name: [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1-hydroxycyclopropyl)methanone
• SMILES: O=C(N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12)C1(O)CC1
• InChI: InChI=1S/C24H18Cl2F4N2O4/c25-16-6-14(7-17(26)19(16)27)23(24(28,29)30)8-18(31-36-23)12-1-2-15-13(5-12)9-35-22(15)10-32(11-22)20(33)21(34)3-4-21/h1-2,5-7,34H,3-4,8-11H2
• InChIKey: QVOXVZKOMZDGFK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.32
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
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]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1-hydroxycyclopropyl)methanone?

The IUPAC name of [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1-hydroxycyclopropyl)methanone (CID 66556532) is [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1-hydroxycyclopropyl)methanone.

What is the SMILES notation for [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1-hydroxycyclopropyl)methanone?

The canonical SMILES for [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1-hydroxycyclopropyl)methanone is O=C(N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12)C1(O)CC1.

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

The InChIKey is QVOXVZKOMZDGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F4N2O4/c25-16-6-14(7-17(26)19(16)27)23(24(28,29)30)8-18(31-36-23)12-1-2-15-13(5-12)9-35-22(15)10-32(11-22)20(33)21(34)3-4-21/h1-2,5-7,34H,3-4,8-11H2.

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

[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1-hydroxycyclopropyl)methanone has a molecular weight of 545.32 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 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]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1-hydroxycyclopropyl)methanone is sourced from PubChem (CID 66556532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).