[3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane

C23H32BFO3Si — CID 154712422

IUPAC[3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane
SMILESCC1(C)OB(C(CCO[Si](C)(C)c2ccccc2)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C23H32BFO3Si/c1-22(2)23(3,4)28-24(27-22)21(18-12-14-19(25)15-13-18)16-17-26-29(5,6)20-10-8-7-9-11-20/h7-15,21H,16-17H2,1-6H3
InChIKeyHTDOKWFQOXPIEF-UHFFFAOYSA-N
MW414.40 g/mol
LogP5.06
Rot. Bonds7

About [3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane

[3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane (PubChem CID 154712422) has the molecular formula C23H32BFO3Si and a molecular weight of 414.40 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane
PubChem CID154712422
Molecular FormulaC23H32BFO3Si
Molecular Weight414.40 g/mol
Exact Mass414.22
IUPAC Name[3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane
SMILESCC1(C)OB(C(CCO[Si](C)(C)c2ccccc2)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C23H32BFO3Si/c1-22(2)23(3,4)28-24(27-22)21(18-12-14-19(25)15-13-18)16-17-26-29(5,6)20-10-8-7-9-11-20/h7-15,21H,16-17H2,1-6H3
InChIKeyHTDOKWFQOXPIEF-UHFFFAOYSA-N
XLogP5.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane?
The IUPAC name of [3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane (CID 154712422) is [3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane.
What is the SMILES notation for [3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane?
The canonical SMILES for [3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane is CC1(C)OB(C(CCO[Si](C)(C)c2ccccc2)c2ccc(F)cc2)OC1(C)C.
What is the InChIKey of [3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane?
The InChIKey is HTDOKWFQOXPIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BFO3Si/c1-22(2)23(3,4)28-24(27-22)21(18-12-14-19(25)15-13-18)16-17-26-29(5,6)20-10-8-7-9-11-20/h7-15,21H,16-17H2,1-6H3.
What are the key properties of [3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane?
[3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane has a molecular weight of 414.40 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]-dimethyl-phenylsilane is sourced from PubChem (CID 154712422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).