4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane

C15H19BO3 — CID 131166925

IUPAC4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane
SMILESCc1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2o1
InChIInChI=1S/C15H19BO3/c1-10-8-11-9-12(6-7-13(11)17-10)16-18-14(2,3)15(4,5)19-16/h6-9H,1-5H3
InChIKeyYDQPLTKMVOPUOX-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.04
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane (PubChem CID 131166925) has the molecular formula C15H19BO3 and a molecular weight of 258.13 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane
PubChem CID131166925
Molecular FormulaC15H19BO3
Molecular Weight258.13 g/mol
Exact Mass258.14
IUPAC Name4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane
SMILESCc1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2o1
InChIInChI=1S/C15H19BO3/c1-10-8-11-9-12(6-7-13(11)17-10)16-18-14(2,3)15(4,5)19-16/h6-9H,1-5H3
InChIKeyYDQPLTKMVOPUOX-UHFFFAOYSA-N
XLogP3.04
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.04
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 4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane (CID 131166925) is 4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane is Cc1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2o1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane?
The InChIKey is YDQPLTKMVOPUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO3/c1-10-8-11-9-12(6-7-13(11)17-10)16-18-14(2,3)15(4,5)19-16/h6-9H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane has a molecular weight of 258.13 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 131166925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).