3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine

C19H24BNO4 — CID 147985693

IUPAC3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine
SMILESCCCOc1cc(-c2cncc(C3COB(O)C3)c2C)ccc1OC
InChIInChI=1S/C19H24BNO4/c1-4-7-24-19-8-14(5-6-18(19)23-3)16-10-21-11-17(13(16)2)15-9-20(22)25-12-15/h5-6,8,10-11,15,22H,4,7,9,12H2,1-3H3
InChIKeyIUBXZZQKZCUZPZ-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.45
Rot. Bonds6

About 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine

3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine (PubChem CID 147985693) has the molecular formula C19H24BNO4 and a molecular weight of 341.22 g/mol. Its IUPAC name is 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine.

Molecular Properties

Compound Name3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine
PubChem CID147985693
Molecular FormulaC19H24BNO4
Molecular Weight341.22 g/mol
Exact Mass341.18
IUPAC Name3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine
SMILESCCCOc1cc(-c2cncc(C3COB(O)C3)c2C)ccc1OC
InChIInChI=1S/C19H24BNO4/c1-4-7-24-19-8-14(5-6-18(19)23-3)16-10-21-11-17(13(16)2)15-9-20(22)25-12-15/h5-6,8,10-11,15,22H,4,7,9,12H2,1-3H3
InChIKeyIUBXZZQKZCUZPZ-UHFFFAOYSA-N
XLogP3.45
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.45
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 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine?
The IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine (CID 147985693) is 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine.
What is the SMILES notation for 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine?
The canonical SMILES for 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine is CCCOc1cc(-c2cncc(C3COB(O)C3)c2C)ccc1OC.
What is the InChIKey of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine?
The InChIKey is IUBXZZQKZCUZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO4/c1-4-7-24-19-8-14(5-6-18(19)23-3)16-10-21-11-17(13(16)2)15-9-20(22)25-12-15/h5-6,8,10-11,15,22H,4,7,9,12H2,1-3H3.
What are the key properties of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine?
3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine has a molecular weight of 341.22 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propoxyphenyl)-4-methylpyridine is sourced from PubChem (CID 147985693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).