[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate

C23H25BO5 — CID 68716354

IUPAC[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C23H25BO5/c1-14-11-17(24-28-22(3,4)23(5,6)29-24)12-15(2)20(14)27-21(25)19-13-16-9-7-8-10-18(16)26-19/h7-13H,1-6H3
InChIKeyIODIWKHNFNRQFY-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.57
Rot. Bonds3

About [2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate

[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate (PubChem CID 68716354) has the molecular formula C23H25BO5 and a molecular weight of 392.26 g/mol. Its IUPAC name is [2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate
PubChem CID68716354
Molecular FormulaC23H25BO5
Molecular Weight392.26 g/mol
Exact Mass392.18
IUPAC Name[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1OC(=O)c1cc2ccccc2o1
InChIInChI=1S/C23H25BO5/c1-14-11-17(24-28-22(3,4)23(5,6)29-24)12-15(2)20(14)27-21(25)19-13-16-9-7-8-10-18(16)26-19/h7-13H,1-6H3
InChIKeyIODIWKHNFNRQFY-UHFFFAOYSA-N
XLogP4.57
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(1-benzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144661040
(4-methoxyphenyl) 1-benzofuran-2-carboxylate
CID 659898
[4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate
CID 19189316
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
2-(1-benzofuran-2-carbonyloxy)ethyl-dimethylazanium
CID 3408102
(4-iodophenyl) 1-benzofuran-2-carboxylate
CID 1220129
(2-bromophenyl) 1-benzofuran-2-carboxylate
CID 17391637
dimethyl 5-(1-benzofuran-2-carbonyloxy)benzene-1,3-dicarboxylate
CID 8018328
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate (CID 68716354) is [2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1OC(=O)c1cc2ccccc2o1.
What is the InChIKey of [2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate?
The InChIKey is IODIWKHNFNRQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BO5/c1-14-11-17(24-28-22(3,4)23(5,6)29-24)12-15(2)20(14)27-21(25)19-13-16-9-7-8-10-18(16)26-19/h7-13H,1-6H3.
What are the key properties of [2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate?
[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate has a molecular weight of 392.26 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 68716354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).