tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane

C23H33NO4Si — CID 10432023

IUPACtert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane
SMILESCc1cc([N+](=O)[O-])cc(C)c1Oc1ccc(O[Si](C)(C)C(C)(C)C)c(C(C)C)c1
InChIInChI=1S/C23H33NO4Si/c1-15(2)20-14-19(10-11-21(20)28-29(8,9)23(5,6)7)27-22-16(3)12-18(24(25)26)13-17(22)4/h10-15H,1-9H3
InChIKeyCLKHQJGSYIGZGM-UHFFFAOYSA-N
MW415.61 g/mol
LogP7.51
Rot. Bonds6

About tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane

tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane (PubChem CID 10432023) has the molecular formula C23H33NO4Si and a molecular weight of 415.61 g/mol. Its IUPAC name is tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane
PubChem CID10432023
Molecular FormulaC23H33NO4Si
Molecular Weight415.61 g/mol
Exact Mass415.22
IUPAC Nametert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane
SMILESCc1cc([N+](=O)[O-])cc(C)c1Oc1ccc(O[Si](C)(C)C(C)(C)C)c(C(C)C)c1
InChIInChI=1S/C23H33NO4Si/c1-15(2)20-14-19(10-11-21(20)28-29(8,9)23(5,6)7)27-22-16(3)12-18(24(25)26)13-17(22)4/h10-15H,1-9H3
InChIKeyCLKHQJGSYIGZGM-UHFFFAOYSA-N
XLogP7.51
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl-(2-fluoro-5-nitrophenoxy)-dimethylsilane
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1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene
CID 91056227
(4-bromo-5-methyl-2-nitrophenoxy)-tert-butyl-dimethylsilane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane (CID 10432023) is tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane is Cc1cc([N+](=O)[O-])cc(C)c1Oc1ccc(O[Si](C)(C)C(C)(C)C)c(C(C)C)c1.
What is the InChIKey of tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane?
The InChIKey is CLKHQJGSYIGZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4Si/c1-15(2)20-14-19(10-11-21(20)28-29(8,9)23(5,6)7)27-22-16(3)12-18(24(25)26)13-17(22)4/h10-15H,1-9H3.
What are the key properties of tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane?
tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane has a molecular weight of 415.61 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(2,6-dimethyl-4-nitrophenoxy)-2-propan-2-ylphenoxy]-dimethylsilane is sourced from PubChem (CID 10432023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).