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

C23H35ClN2O4Si — CID 90037171

IUPAC2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)c(Cl)c1=O
InChIInChI=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
InChIKeySUTQGXJRMSUFKJ-UHFFFAOYSA-N
MW467.08 g/mol
LogP5.63
Rot. Bonds8

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 Name2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one
PubChem CID90037171
Molecular FormulaC23H35ClN2O4Si
Molecular Weight467.08 g/mol
Exact Mass466.21
IUPAC Name2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCO[Si](C)(C)C(C)(C)C)cc2)c(Cl)c1=O
InChIInChI=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
InChIKeySUTQGXJRMSUFKJ-UHFFFAOYSA-N
XLogP5.63
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.08
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).