2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H24BClO2 — CID 154706099

IUPAC2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl
InChIInChI=1S/C16H24BClO2/c1-14(2,3)12-10-11(8-9-13(12)18)17-19-15(4,5)16(6,7)20-17/h8-10H,1-7H3
InChIKeyPTNWSLOFWQETLX-UHFFFAOYSA-N
MW294.63 g/mol
LogP3.94
Rot. Bonds1

About 2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154706099) has the molecular formula C16H24BClO2 and a molecular weight of 294.63 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID154706099
Molecular FormulaC16H24BClO2
Molecular Weight294.63 g/mol
Exact Mass294.16
IUPAC Name2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl
InChIInChI=1S/C16H24BClO2/c1-14(2,3)12-10-11(8-9-13(12)18)17-19-15(4,5)16(6,7)20-17/h8-10H,1-7H3
InChIKeyPTNWSLOFWQETLX-UHFFFAOYSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.63
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-Butylphenylboronic acid pinacol ester
CID 2757248
2-(4-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10633712
(E)-2-(4-Chlorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11021782
2-[(E)-2-(3-Chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16218161
2-(2-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23005421
2-(4-Chlorophenyl)ethylboronic acid pinacol ester
CID 46221962
2-((E)-2-(2-chlorophenyl)ethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72942450
2-(3-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10037225
2-(3-Chloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23445107
2-(3-Chloro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 53429060
2-(3-(1-Chloroethenyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16112672
2-(4-Chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 3767641

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154706099) is 2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl.
What is the InChIKey of 2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PTNWSLOFWQETLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BClO2/c1-14(2,3)12-10-11(8-9-13(12)18)17-19-15(4,5)16(6,7)20-17/h8-10H,1-7H3.
What are the key properties of 2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 294.63 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154706099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).