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

C33H24Cl2F4N2O2 — CID 88879701

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

1'-benzhydryl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] (PubChem CID 88879701) has the molecular formula C33H24Cl2F4N2O2 and a molecular weight of 627.47 g/mol. Its IUPAC name is 1'-benzhydryl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine].

Molecular Properties

• Compound Name: 1'-benzhydryl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]
• PubChem CID: 88879701
• Molecular Formula: C33H24Cl2F4N2O2
• Molecular Weight: 627.47 g/mol
• Exact Mass: 626.12
• IUPAC Name: 1'-benzhydryl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]
• SMILES: Fc1c(Cl)cc(C2(C(F)(F)F)CC(c3ccc4c(c3)COC43CN(C(c4ccccc4)c4ccccc4)C3)=NO2)cc1Cl
• InChI: InChI=1S/C33H24Cl2F4N2O2/c34-26-14-24(15-27(35)29(26)36)32(33(37,38)39)16-28(40-43-32)22-11-12-25-23(13-22)17-42-31(25)18-41(19-31)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-15,30H,16-19H2
• InChIKey: ULUOLNRRFGCHQM-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.47
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1'-benzhydryl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] (CID 88879701) is 1'-benzhydryl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine].

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

The canonical SMILES for 1'-benzhydryl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] is Fc1c(Cl)cc(C2(C(F)(F)F)CC(c3ccc4c(c3)COC43CN(C(c4ccccc4)c4ccccc4)C3)=NO2)cc1Cl.

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

The InChIKey is ULUOLNRRFGCHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl2F4N2O2/c34-26-14-24(15-27(35)29(26)36)32(33(37,38)39)16-28(40-43-32)22-11-12-25-23(13-22)17-42-31(25)18-41(19-31)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-15,30H,16-19H2.

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

1'-benzhydryl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] has a molecular weight of 627.47 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-benzhydryl-6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine] is sourced from PubChem (CID 88879701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).