7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid

C15H17BO5 — CID 75486500

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid
SMILESCC1(C)OB(c2cccc3cc(C(=O)O)oc23)OC1(C)C
InChIInChI=1S/C15H17BO5/c1-14(2)15(3,4)21-16(20-14)10-7-5-6-9-8-11(13(17)18)19-12(9)10/h5-8H,1-4H3,(H,17,18)
InChIKeyAVIFXXLGMLBCBA-UHFFFAOYSA-N
MW288.11 g/mol
LogP2.43
Rot. Bonds2

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid (PubChem CID 75486500) has the molecular formula C15H17BO5 and a molecular weight of 288.11 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid
PubChem CID75486500
Molecular FormulaC15H17BO5
Molecular Weight288.11 g/mol
Exact Mass288.12
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid
SMILESCC1(C)OB(c2cccc3cc(C(=O)O)oc23)OC1(C)C
InChIInChI=1S/C15H17BO5/c1-14(2)15(3,4)21-16(20-14)10-7-5-6-9-8-11(13(17)18)19-12(9)10/h5-8H,1-4H3,(H,17,18)
InChIKeyAVIFXXLGMLBCBA-UHFFFAOYSA-N
XLogP2.43
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-1-benzofuran-2-carboxylic acid
CID 22244304
7-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 82372668
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
2-[(2-methylpropan-2-yl)oxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 73013106
4,4,5,5-tetramethyl-2-(7-phenyl-1-benzofuran-2-yl)-1,3,2-dioxaborolane
CID 140898384
2-(7-fluorodibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151271926
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
2-(6-fluorodibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170931267
1-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 100913450
(2R)-2-amino-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 99774994
1-[7-(trifluoromethyl)-1-benzofuran-2-yl]ethanone
CID 117196464

Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid (CID 75486500) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid is CC1(C)OB(c2cccc3cc(C(=O)O)oc23)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid?
The InChIKey is AVIFXXLGMLBCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO5/c1-14(2)15(3,4)21-16(20-14)10-7-5-6-9-8-11(13(17)18)19-12(9)10/h5-8H,1-4H3,(H,17,18).
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid has a molecular weight of 288.11 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 75486500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).