2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine

C17H20BNO4 — CID 148582365

IUPAC2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine
SMILESCCOc1nc(-c2cccc(C3COB(O)C3)c2)ccc1OC
InChIInChI=1S/C17H20BNO4/c1-3-22-17-16(21-2)8-7-15(19-17)13-6-4-5-12(9-13)14-10-18(20)23-11-14/h4-9,14,20H,3,10-11H2,1-2H3
InChIKeyMYZHUMJUAQQRNL-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.75
Rot. Bonds5

About 2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine

2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine (PubChem CID 148582365) has the molecular formula C17H20BNO4 and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine.

Molecular Properties

Compound Name2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine
PubChem CID148582365
Molecular FormulaC17H20BNO4
Molecular Weight313.16 g/mol
Exact Mass313.15
IUPAC Name2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine
SMILESCCOc1nc(-c2cccc(C3COB(O)C3)c2)ccc1OC
InChIInChI=1S/C17H20BNO4/c1-3-22-17-16(21-2)8-7-15(19-17)13-6-4-5-12(9-13)14-10-18(20)23-11-14/h4-9,14,20H,3,10-11H2,1-2H3
InChIKeyMYZHUMJUAQQRNL-UHFFFAOYSA-N
XLogP2.75
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.75
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-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine?
The IUPAC name of 2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine (CID 148582365) is 2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine.
What is the SMILES notation for 2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine?
The canonical SMILES for 2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine is CCOc1nc(-c2cccc(C3COB(O)C3)c2)ccc1OC.
What is the InChIKey of 2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine?
The InChIKey is MYZHUMJUAQQRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO4/c1-3-22-17-16(21-2)8-7-15(19-17)13-6-4-5-12(9-13)14-10-18(20)23-11-14/h4-9,14,20H,3,10-11H2,1-2H3.
What are the key properties of 2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine?
2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine has a molecular weight of 313.16 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[3-(2-hydroxyoxaborolan-4-yl)phenyl]-3-methoxypyridine is sourced from PubChem (CID 148582365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).