2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H21BO3 — CID 166609780

IUPAC2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc2c(C)coc2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BO3/c1-10-7-12-11(2)9-18-14(12)8-13(10)17-19-15(3,4)16(5,6)20-17/h7-9H,1-6H3
InChIKeyKEZFVYNVKOQRRC-UHFFFAOYSA-N
MW272.15 g/mol
LogP3.35
Rot. Bonds1

About 2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 166609780) has the molecular formula C16H21BO3 and a molecular weight of 272.15 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID166609780
Molecular FormulaC16H21BO3
Molecular Weight272.15 g/mol
Exact Mass272.16
IUPAC Name2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc2c(C)coc2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BO3/c1-10-7-12-11(2)9-18-14(12)8-13(10)17-19-15(3,4)16(5,6)20-17/h7-9H,1-6H3
InChIKeyKEZFVYNVKOQRRC-UHFFFAOYSA-N
XLogP3.35
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162400731
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-(5-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973228
2-([1]benzofuro[6,5-b][1]benzofuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176745218
2-(5-methoxy-1-benzofuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156729938
N,N,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxamide
CID 163411000
2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169250167
2-(3-methoxy-2,4,5-trimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174139274
N,N,3-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 66587807
2,3,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 71277159
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 166609780) is 2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc2c(C)coc2cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KEZFVYNVKOQRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BO3/c1-10-7-12-11(2)9-18-14(12)8-13(10)17-19-15(3,4)16(5,6)20-17/h7-9H,1-6H3.
What are the key properties of 2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 272.15 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-benzofuran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 166609780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).