2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole

C24H42N2O4Si2 — CID 175561793

IUPAC2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole
SMILESCC(C(=O)O)c1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1.c1c[nH]cn1
InChIInChI=1S/C21H38O4Si2.C3H4N2/c1-15(19(22)23)16-12-13-17(24-26(8,9)20(2,3)4)18(14-16)25-27(10,11)21(5,6)7;1-2-5-3-4-1/h12-15H,1-11H3,(H,22,23);1-3H,(H,4,5)
InChIKeyKHURNTBNJHBXPH-UHFFFAOYSA-N
MW478.78 g/mol
LogP7.05
Rot. Bonds6

About 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole

2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole (PubChem CID 175561793) has the molecular formula C24H42N2O4Si2 and a molecular weight of 478.78 g/mol. Its IUPAC name is 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole.

Molecular Properties

Compound Name2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole
PubChem CID175561793
Molecular FormulaC24H42N2O4Si2
Molecular Weight478.78 g/mol
Exact Mass478.27
IUPAC Name2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole
SMILESCC(C(=O)O)c1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1.c1c[nH]cn1
InChIInChI=1S/C21H38O4Si2.C3H4N2/c1-15(19(22)23)16-12-13-17(24-26(8,9)20(2,3)4)18(14-16)25-27(10,11)21(5,6)7;1-2-5-3-4-1/h12-15H,1-11H3,(H,22,23);1-3H,(H,4,5)
InChIKeyKHURNTBNJHBXPH-UHFFFAOYSA-N
XLogP7.05
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.78
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole?
The IUPAC name of 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole (CID 175561793) is 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole.
What is the SMILES notation for 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole?
The canonical SMILES for 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole is CC(C(=O)O)c1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1.c1c[nH]cn1.
What is the InChIKey of 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole?
The InChIKey is KHURNTBNJHBXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4Si2.C3H4N2/c1-15(19(22)23)16-12-13-17(24-26(8,9)20(2,3)4)18(14-16)25-27(10,11)21(5,6)7;1-2-5-3-4-1/h12-15H,1-11H3,(H,22,23);1-3H,(H,4,5).
What are the key properties of 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole?
2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole has a molecular weight of 478.78 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole is sourced from PubChem (CID 175561793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).