tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate

C21H30N2O4Si — CID 59336045

IUPACtert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)ccc1=O
InChIInChI=1S/C21H30N2O4Si/c1-20(2,3)26-19(25)23-18(24)14-13-17(22-23)15-9-11-16(12-10-15)27-28(7,8)21(4,5)6/h9-14H,1-8H3
InChIKeyLGYMXGFDUAZJGG-UHFFFAOYSA-N
MW402.57 g/mol
LogP5.08
Rot. Bonds3

About tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate

tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate (PubChem CID 59336045) has the molecular formula C21H30N2O4Si and a molecular weight of 402.57 g/mol. Its IUPAC name is tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate
PubChem CID59336045
Molecular FormulaC21H30N2O4Si
Molecular Weight402.57 g/mol
Exact Mass402.20
IUPAC Nametert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)ccc1=O
InChIInChI=1S/C21H30N2O4Si/c1-20(2,3)26-19(25)23-18(24)14-13-17(22-23)15-9-11-16(12-10-15)27-28(7,8)21(4,5)6/h9-14H,1-8H3
InChIKeyLGYMXGFDUAZJGG-UHFFFAOYSA-N
XLogP5.08
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate
CID 70901572
tert-butyl 3-amino-6-[tert-butyl(dimethyl)silyl]oxyindazole-1-carboxylate
CID 70982737
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 16654571
tert-butyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropanoate
CID 102018179
tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-yl]carbamate
CID 175230799
5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 54457765
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxyacetic acid
CID 167729087
tert-butyl 3-(4-hydroxyphenyl)-4-methyl-6-oxopyridazine-1-carboxylate
CID 135978722
tert-butyl 5-(bromomethyl)-3-(4-fluoro-3-methoxyphenyl)pyrazole-1-carboxylate
CID 89082864
methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10597663
(8S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one
CID 57407422
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-methylbenzamide
CID 135063561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate (CID 59336045) is tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)ccc1=O.
What is the InChIKey of tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate?
The InChIKey is LGYMXGFDUAZJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4Si/c1-20(2,3)26-19(25)23-18(24)14-13-17(22-23)15-9-11-16(12-10-15)27-28(7,8)21(4,5)6/h9-14H,1-8H3.
What are the key properties of tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate?
tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate has a molecular weight of 402.57 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxopyridazine-1-carboxylate is sourced from PubChem (CID 59336045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).