tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol

C28H36F2N4O2Si — CID 131737819

IUPACtert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol
SMILESCc1nc(C(C)(C)O[SiH2]C(C)(C)C)cn1-c1ccc(F)cc1.Cc1nc(CO)cn1-c1ccc(F)cc1
InChIInChI=1S/C17H25FN2OSi.C11H11FN2O/c1-12-19-15(17(5,6)21-22-16(2,3)4)11-20(12)14-9-7-13(18)8-10-14;1-8-13-10(7-15)6-14(8)11-4-2-9(12)3-5-11/h7-11H,22H2,1-6H3;2-6,15H,7H2,1H3
InChIKeyGDJQCVVVJFNOFC-UHFFFAOYSA-N
MW526.70 g/mol
LogP5.69
Rot. Bonds6

About tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol

tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol (PubChem CID 131737819) has the molecular formula C28H36F2N4O2Si and a molecular weight of 526.70 g/mol. Its IUPAC name is tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol.

Molecular Properties

Compound Nametert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol
PubChem CID131737819
Molecular FormulaC28H36F2N4O2Si
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC Nametert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol
SMILESCc1nc(C(C)(C)O[SiH2]C(C)(C)C)cn1-c1ccc(F)cc1.Cc1nc(CO)cn1-c1ccc(F)cc1
InChIInChI=1S/C17H25FN2OSi.C11H11FN2O/c1-12-19-15(17(5,6)21-22-16(2,3)4)11-20(12)14-9-7-13(18)8-10-14;1-8-13-10(7-15)6-14(8)11-4-2-9(12)3-5-11/h7-11H,22H2,1-6H3;2-6,15H,7H2,1H3
InChIKeyGDJQCVVVJFNOFC-UHFFFAOYSA-N
XLogP5.69
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol?
The IUPAC name of tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol (CID 131737819) is tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol.
What is the SMILES notation for tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol?
The canonical SMILES for tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol is Cc1nc(C(C)(C)O[SiH2]C(C)(C)C)cn1-c1ccc(F)cc1.Cc1nc(CO)cn1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol?
The InChIKey is GDJQCVVVJFNOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2OSi.C11H11FN2O/c1-12-19-15(17(5,6)21-22-16(2,3)4)11-20(12)14-9-7-13(18)8-10-14;1-8-13-10(7-15)6-14(8)11-4-2-9(12)3-5-11/h7-11H,22H2,1-6H3;2-6,15H,7H2,1H3.
What are the key properties of tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol?
tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol has a molecular weight of 526.70 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[1-(4-fluorophenyl)-2-methylimidazol-4-yl]propan-2-yloxy]silane;[1-(4-fluorophenyl)-2-methylimidazol-4-yl]methanol is sourced from PubChem (CID 131737819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).