2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one

C23H35ClN2O4Si — CID 90037171

About 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one

2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one (PubChem CID 90037171) has the molecular formula C23H35ClN2O4Si and a molecular weight of 467.08 g/mol. Its IUPAC name is 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one
• PubChem CID: 90037171
• Molecular Formula: C23H35ClN2O4Si
• Molecular Weight: 467.08 g/mol
• Exact Mass: 466.21
• IUPAC Name: 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one
• SMILES: CC(C)(C)n1ncc(OCc2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)c(Cl)c1=O
• InChI: InChI=1S/C23H35ClN2O4Si/c1-22(2,3)26-21(27)20(24)19(15-25-26)29-16-17-9-11-18(12-10-17)28-13-14-30-31(7,8)23(4,5)6/h9-12,15H,13-14,16H2,1-8H3
• InChIKey: SUTQGXJRMSUFKJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.08
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one?

The IUPAC name of 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one (CID 90037171) is 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one.

What is the SMILES notation for 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one?

The canonical SMILES for 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)c(Cl)c1=O.

What is the InChIKey of 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one?

The InChIKey is SUTQGXJRMSUFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN2O4Si/c1-22(2,3)26-21(27)20(24)19(15-25-26)29-16-17-9-11-18(12-10-17)28-13-14-30-31(7,8)23(4,5)6/h9-12,15H,13-14,16H2,1-8H3.

What are the key properties of 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one?

2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one has a molecular weight of 467.08 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one is sourced from PubChem (CID 90037171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).