[3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane

C23H39BrFNO3Si2 — CID 91235179

About [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane

[3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 91235179) has the molecular formula C23H39BrFNO3Si2 and a molecular weight of 532.64 g/mol. Its IUPAC name is [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 91235179
• Molecular Formula: C23H39BrFNO3Si2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 531.16
• IUPAC Name: [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)C=C(c2ccc(Br)c(F)c2)NO1
• InChI: InChI=1S/C23H39BrFNO3Si2/c1-21(2,3)30(7,8)27-15-23(16-28-31(9,10)22(4,5)6)14-20(26-29-23)17-11-12-18(24)19(25)13-17/h11-14,26H,15-16H2,1-10H3
• InChIKey: GDSOQQVQNWGYLY-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane (CID 91235179) is [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCC1(CO[Si](C)(C)C(C)(C)C)C=C(c2ccc(Br)c(F)c2)NO1.

What is the InChIKey of [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is GDSOQQVQNWGYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39BrFNO3Si2/c1-21(2,3)30(7,8)27-15-23(16-28-31(9,10)22(4,5)6)14-20(26-29-23)17-11-12-18(24)19(25)13-17/h11-14,26H,15-16H2,1-10H3.

What are the key properties of [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane?

[3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 532.64 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-bromo-3-fluorophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 91235179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).