(7-tert-butyl-1-benzofuran-5-yl)boronic acid

C12H15BO3 — CID 171854408

IUPAC(7-tert-butyl-1-benzofuran-5-yl)boronic acid
SMILESCC(C)(C)c1cc(B(O)O)cc2ccoc12
InChIInChI=1S/C12H15BO3/c1-12(2,3)10-7-9(13(14)15)6-8-4-5-16-11(8)10/h4-7,14-15H,1-3H3
InChIKeyYWODOHJVVGPRTC-UHFFFAOYSA-N
MW218.06 g/mol
LogP1.41
Rot. Bonds1

About (7-tert-butyl-1-benzofuran-5-yl)boronic acid

(7-tert-butyl-1-benzofuran-5-yl)boronic acid (PubChem CID 171854408) has the molecular formula C12H15BO3 and a molecular weight of 218.06 g/mol. Its IUPAC name is (7-tert-butyl-1-benzofuran-5-yl)boronic acid.

Molecular Properties

Compound Name(7-tert-butyl-1-benzofuran-5-yl)boronic acid
PubChem CID171854408
Molecular FormulaC12H15BO3
Molecular Weight218.06 g/mol
Exact Mass218.11
IUPAC Name(7-tert-butyl-1-benzofuran-5-yl)boronic acid
SMILESCC(C)(C)c1cc(B(O)O)cc2ccoc12
InChIInChI=1S/C12H15BO3/c1-12(2,3)10-7-9(13(14)15)6-8-4-5-16-11(8)10/h4-7,14-15H,1-3H3
InChIKeyYWODOHJVVGPRTC-UHFFFAOYSA-N
XLogP1.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.06
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzofuran
CID 9223
Dibenzofuran
CID 568
2-Benzofurancarboxaldehyde
CID 61341
2,3-Dimethylbenzofuran
CID 2734646
2-Methylbenzofuran
CID 20263
Furaprofen
CID 37801
Benzo[b]furan-2-boronic acid
CID 2776266
1-Benzofuran-5-carbaldehyde
CID 2773875
Ethanone, 1-(3-methyl-2-benzofuranyl)-
CID 2507689
Benzofurans
CID 253613
Benzofuran-7-Carboxylic Acid
CID 13307983
2-Phenyl-benzofuran
CID 3517936

Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-1-benzofuran-5-yl)boronic acid?
The IUPAC name of (7-tert-butyl-1-benzofuran-5-yl)boronic acid (CID 171854408) is (7-tert-butyl-1-benzofuran-5-yl)boronic acid.
What is the SMILES notation for (7-tert-butyl-1-benzofuran-5-yl)boronic acid?
The canonical SMILES for (7-tert-butyl-1-benzofuran-5-yl)boronic acid is CC(C)(C)c1cc(B(O)O)cc2ccoc12.
What is the InChIKey of (7-tert-butyl-1-benzofuran-5-yl)boronic acid?
The InChIKey is YWODOHJVVGPRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BO3/c1-12(2,3)10-7-9(13(14)15)6-8-4-5-16-11(8)10/h4-7,14-15H,1-3H3.
What are the key properties of (7-tert-butyl-1-benzofuran-5-yl)boronic acid?
(7-tert-butyl-1-benzofuran-5-yl)boronic acid has a molecular weight of 218.06 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-1-benzofuran-5-yl)boronic acid is sourced from PubChem (CID 171854408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).