6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine

C18H20BNO4 — CID 146958572

IUPAC6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine
SMILESCCCOc1nc(-c2cccc(C3=CB(O)OC3)c2)ccc1OC
InChIInChI=1S/C18H20BNO4/c1-3-9-23-18-17(22-2)8-7-16(20-18)14-6-4-5-13(10-14)15-11-19(21)24-12-15/h4-8,10-11,21H,3,9,12H2,1-2H3
InChIKeyAKCYCVAXVFHCSH-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.98
Rot. Bonds6

About 6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine

6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine (PubChem CID 146958572) has the molecular formula C18H20BNO4 and a molecular weight of 325.17 g/mol. Its IUPAC name is 6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine.

Molecular Properties

Compound Name6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine
PubChem CID146958572
Molecular FormulaC18H20BNO4
Molecular Weight325.17 g/mol
Exact Mass325.15
IUPAC Name6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine
SMILESCCCOc1nc(-c2cccc(C3=CB(O)OC3)c2)ccc1OC
InChIInChI=1S/C18H20BNO4/c1-3-9-23-18-17(22-2)8-7-16(20-18)14-6-4-5-13(10-14)15-11-19(21)24-12-15/h4-8,10-11,21H,3,9,12H2,1-2H3
InChIKeyAKCYCVAXVFHCSH-UHFFFAOYSA-N
XLogP2.98
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.98
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 6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine?
The IUPAC name of 6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine (CID 146958572) is 6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine.
What is the SMILES notation for 6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine?
The canonical SMILES for 6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine is CCCOc1nc(-c2cccc(C3=CB(O)OC3)c2)ccc1OC.
What is the InChIKey of 6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine?
The InChIKey is AKCYCVAXVFHCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO4/c1-3-9-23-18-17(22-2)8-7-16(20-18)14-6-4-5-13(10-14)15-11-19(21)24-12-15/h4-8,10-11,21H,3,9,12H2,1-2H3.
What are the key properties of 6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine?
6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine has a molecular weight of 325.17 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-hydroxy-5H-oxaborol-4-yl)phenyl]-3-methoxy-2-propoxypyridine is sourced from PubChem (CID 146958572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).