tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane

C20H34BClO3Si — CID 140964221

About tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane

tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane (PubChem CID 140964221) has the molecular formula C20H34BClO3Si and a molecular weight of 396.84 g/mol. Its IUPAC name is tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane
• PubChem CID: 140964221
• Molecular Formula: C20H34BClO3Si
• Molecular Weight: 396.84 g/mol
• Exact Mass: 396.21
• IUPAC Name: tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane
• SMILES: Cc1c(B2OC(C)(C)C(C)(C)O2)ccc(CO[Si](C)(C)C(C)(C)C)c1Cl
• InChI: InChI=1S/C20H34BClO3Si/c1-14-16(21-24-19(5,6)20(7,8)25-21)12-11-15(17(14)22)13-23-26(9,10)18(2,3)4/h11-12H,13H2,1-10H3
• InChIKey: KDBAYMTYBHSBAS-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.84
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane (CID 140964221) is tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane is Cc1c(B2OC(C)(C)C(C)(C)O2)ccc(CO[Si](C)(C)C(C)(C)C)c1Cl.

What is the InChIKey of tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane?

The InChIKey is KDBAYMTYBHSBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BClO3Si/c1-14-16(21-24-19(5,6)20(7,8)25-21)12-11-15(17(14)22)13-23-26(9,10)18(2,3)4/h11-12H,13H2,1-10H3.

What are the key properties of tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane?

tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane has a molecular weight of 396.84 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[2-chloro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-dimethylsilane is sourced from PubChem (CID 140964221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).