4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one

C39H41FN2O3Si — CID 67920901

About 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one

4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one (PubChem CID 67920901) has the molecular formula C39H41FN2O3Si and a molecular weight of 632.85 g/mol. Its IUPAC name is 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one.

Molecular Properties

• Compound Name: 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one
• PubChem CID: 67920901
• Molecular Formula: C39H41FN2O3Si
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.29
• IUPAC Name: 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one
• SMILES: CC(C)c1c(/C=C/C2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O2)c(-c2ccc(F)cc2)nn2cccc12
• InChI: InChI=1S/C39H41FN2O3Si/c1-27(2)37-34(38(28-18-20-29(40)21-19-28)41-42-24-12-17-35(37)42)23-22-30-25-31(26-36(43)44-30)45-46(39(3,4)5,32-13-8-6-9-14-32)33-15-10-7-11-16-33/h6-24,27,30-31H,25-26H2,1-5H3/b23-22+
• InChIKey: OITSLPGOWQNSCT-GHVJWSGMSA-N
• XLogP: 7.93
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one?

The IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one (CID 67920901) is 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one.

What is the SMILES notation for 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one?

The canonical SMILES for 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one is CC(C)c1c(/C=C/C2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)O2)c(-c2ccc(F)cc2)nn2cccc12.

What is the InChIKey of 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one?

The InChIKey is OITSLPGOWQNSCT-GHVJWSGMSA-N. The full InChI is InChI=1S/C39H41FN2O3Si/c1-27(2)37-34(38(28-18-20-29(40)21-19-28)41-42-24-12-17-35(37)42)23-22-30-25-31(26-36(43)44-30)45-46(39(3,4)5,32-13-8-6-9-14-32)33-15-10-7-11-16-33/h6-24,27,30-31H,25-26H2,1-5H3/b23-22+.

What are the key properties of 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one?

4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one has a molecular weight of 632.85 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one is sourced from PubChem (CID 67920901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).