3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine

C18H22BNO4 — CID 147393887

IUPAC3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC(C)C
InChIInChI=1S/C18H22BNO4/c1-12(2)24-18-7-13(4-5-17(18)22-3)14-6-15(10-20-9-14)16-8-19(21)23-11-16/h4-7,9-10,12,16,21H,8,11H2,1-3H3
InChIKeyDNKOKQXNHRNZPP-UHFFFAOYSA-N
MW327.19 g/mol
LogP3.14
Rot. Bonds5

About 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine

3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine (PubChem CID 147393887) has the molecular formula C18H22BNO4 and a molecular weight of 327.19 g/mol. Its IUPAC name is 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine.

Molecular Properties

Compound Name3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine
PubChem CID147393887
Molecular FormulaC18H22BNO4
Molecular Weight327.19 g/mol
Exact Mass327.16
IUPAC Name3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine
SMILESCOc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC(C)C
InChIInChI=1S/C18H22BNO4/c1-12(2)24-18-7-13(4-5-17(18)22-3)14-6-15(10-20-9-14)16-8-19(21)23-11-16/h4-7,9-10,12,16,21H,8,11H2,1-3H3
InChIKeyDNKOKQXNHRNZPP-UHFFFAOYSA-N
XLogP3.14
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine?
The IUPAC name of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine (CID 147393887) is 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine.
What is the SMILES notation for 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine?
The canonical SMILES for 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine is COc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC(C)C.
What is the InChIKey of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine?
The InChIKey is DNKOKQXNHRNZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO4/c1-12(2)24-18-7-13(4-5-17(18)22-3)14-6-15(10-20-9-14)16-8-19(21)23-11-16/h4-7,9-10,12,16,21H,8,11H2,1-3H3.
What are the key properties of 3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine?
3-(2-hydroxyoxaborolan-4-yl)-5-(4-methoxy-3-propan-2-yloxyphenyl)pyridine has a molecular weight of 327.19 g/mol, XLogP of 3.14, 5 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-propan-2-yloxyphenyl)pyridine is sourced from PubChem (CID 147393887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).