2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine

C21H24BNO4 — CID 174152744

IUPAC2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine
SMILESCOc1ccc(-c2cccc(C3COB(O)C3)n2)c2c1OC1(CCCC1)C2
InChIInChI=1S/C21H24BNO4/c1-25-19-8-7-15(16-11-21(27-20(16)19)9-2-3-10-21)18-6-4-5-17(23-18)14-12-22(24)26-13-14/h4-8,14,24H,2-3,9-13H2,1H3
InChIKeyQQNLFRAKAGJTCL-UHFFFAOYSA-N
MW365.24 g/mol
LogP3.60
Rot. Bonds3

About 2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine

2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine (PubChem CID 174152744) has the molecular formula C21H24BNO4 and a molecular weight of 365.24 g/mol. Its IUPAC name is 2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine.

Molecular Properties

Compound Name2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine
PubChem CID174152744
Molecular FormulaC21H24BNO4
Molecular Weight365.24 g/mol
Exact Mass365.18
IUPAC Name2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine
SMILESCOc1ccc(-c2cccc(C3COB(O)C3)n2)c2c1OC1(CCCC1)C2
InChIInChI=1S/C21H24BNO4/c1-25-19-8-7-15(16-11-21(27-20(16)19)9-2-3-10-21)18-6-4-5-17(23-18)14-12-22(24)26-13-14/h4-8,14,24H,2-3,9-13H2,1H3
InChIKeyQQNLFRAKAGJTCL-UHFFFAOYSA-N
XLogP3.60
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine?
The IUPAC name of 2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine (CID 174152744) is 2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine.
What is the SMILES notation for 2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine?
The canonical SMILES for 2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine is COc1ccc(-c2cccc(C3COB(O)C3)n2)c2c1OC1(CCCC1)C2.
What is the InChIKey of 2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine?
The InChIKey is QQNLFRAKAGJTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BNO4/c1-25-19-8-7-15(16-11-21(27-20(16)19)9-2-3-10-21)18-6-4-5-17(23-18)14-12-22(24)26-13-14/h4-8,14,24H,2-3,9-13H2,1H3.
What are the key properties of 2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine?
2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine has a molecular weight of 365.24 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine is sourced from PubChem (CID 174152744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).