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

C24H42N2O4Si2 — CID 175561833

IUPAC3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)O)cc1O[Si](C)(C)C(C)(C)C.c1c[nH]cn1
InChIInChI=1S/C21H38O4Si2.C3H4N2/c1-20(2,3)26(7,8)24-17-13-11-16(12-14-19(22)23)15-18(17)25-27(9,10)21(4,5)6;1-2-5-3-4-1/h11,13,15H,12,14H2,1-10H3,(H,22,23);1-3H,(H,4,5)
InChIKeyQDCKQQBERXCTBU-UHFFFAOYSA-N
MW478.78 g/mol
LogP6.88
Rot. Bonds7

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

3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole (PubChem CID 175561833) has the molecular formula C24H42N2O4Si2 and a molecular weight of 478.78 g/mol. Its IUPAC name is 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole.

Molecular Properties

Compound Name3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole
PubChem CID175561833
Molecular FormulaC24H42N2O4Si2
Molecular Weight478.78 g/mol
Exact Mass478.27
IUPAC Name3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)O)cc1O[Si](C)(C)C(C)(C)C.c1c[nH]cn1
InChIInChI=1S/C21H38O4Si2.C3H4N2/c1-20(2,3)26(7,8)24-17-13-11-16(12-14-19(22)23)15-18(17)25-27(9,10)21(4,5)6;1-2-5-3-4-1/h11,13,15H,12,14H2,1-10H3,(H,22,23);1-3H,(H,4,5)
InChIKeyQDCKQQBERXCTBU-UHFFFAOYSA-N
XLogP6.88
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.78
LogP ≤ 56.88
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 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole?
The IUPAC name of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole (CID 175561833) is 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole.
What is the SMILES notation for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole?
The canonical SMILES for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole is CC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)O)cc1O[Si](C)(C)C(C)(C)C.c1c[nH]cn1.
What is the InChIKey of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole?
The InChIKey is QDCKQQBERXCTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4Si2.C3H4N2/c1-20(2,3)26(7,8)24-17-13-11-16(12-14-19(22)23)15-18(17)25-27(9,10)21(4,5)6;1-2-5-3-4-1/h11,13,15H,12,14H2,1-10H3,(H,22,23);1-3H,(H,4,5).
What are the key properties of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole?
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole has a molecular weight of 478.78 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid;1H-imidazole is sourced from PubChem (CID 175561833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).