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

C24H37ClN2O4Si — CID 59678629

IUPAC2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCO[Si](C)(C)C(C)(C)C)cc2)c(Cl)c1=O
InChIInChI=1S/C24H37ClN2O4Si/c1-23(2,3)27-22(28)21(25)20(15-26-27)30-17-19-11-9-18(10-12-19)16-29-13-14-31-32(7,8)24(4,5)6/h9-12,15H,13-14,16-17H2,1-8H3
InChIKeyVXGBMTQYICXIAD-UHFFFAOYSA-N
MW481.11 g/mol
LogP5.77
Rot. Bonds9

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

2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one (PubChem CID 59678629) has the molecular formula C24H37ClN2O4Si and a molecular weight of 481.11 g/mol. Its IUPAC name is 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one
PubChem CID59678629
Molecular FormulaC24H37ClN2O4Si
Molecular Weight481.11 g/mol
Exact Mass480.22
IUPAC Name2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(COCCO[Si](C)(C)C(C)(C)C)cc2)c(Cl)c1=O
InChIInChI=1S/C24H37ClN2O4Si/c1-23(2,3)27-22(28)21(25)20(15-26-27)30-17-19-11-9-18(10-12-19)16-29-13-14-31-32(7,8)24(4,5)6/h9-12,15H,13-14,16-17H2,1-8H3
InChIKeyVXGBMTQYICXIAD-UHFFFAOYSA-N
XLogP5.77
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.11
LogP ≤ 55.77
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]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one (CID 59678629) is 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(COCCO[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]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one?
The InChIKey is VXGBMTQYICXIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN2O4Si/c1-23(2,3)27-22(28)21(25)20(15-26-27)30-17-19-11-9-18(10-12-19)16-29-13-14-31-32(7,8)24(4,5)6/h9-12,15H,13-14,16-17H2,1-8H3.
What are the key properties of 2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one?
2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one has a molecular weight of 481.11 g/mol, XLogP of 5.77, 9 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]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one is sourced from PubChem (CID 59678629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).