[3-(2-pyridin-4-ylethoxy)phenyl]boronic acid

C13H14BNO3 — CID 60893229

IUPAC[3-(2-pyridin-4-ylethoxy)phenyl]boronic acid
SMILESOB(O)c1cccc(OCCc2ccncc2)c1
InChIInChI=1S/C13H14BNO3/c16-14(17)12-2-1-3-13(10-12)18-9-6-11-4-7-15-8-5-11/h1-5,7-8,10,16-17H,6,9H2
InChIKeyJPELTELZGGIPHW-UHFFFAOYSA-N
MW243.07 g/mol
LogP0.38
Rot. Bonds5

About [3-(2-pyridin-4-ylethoxy)phenyl]boronic acid

[3-(2-pyridin-4-ylethoxy)phenyl]boronic acid (PubChem CID 60893229) has the molecular formula C13H14BNO3 and a molecular weight of 243.07 g/mol. Its IUPAC name is [3-(2-pyridin-4-ylethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-pyridin-4-ylethoxy)phenyl]boronic acid
PubChem CID60893229
Molecular FormulaC13H14BNO3
Molecular Weight243.07 g/mol
Exact Mass243.11
IUPAC Name[3-(2-pyridin-4-ylethoxy)phenyl]boronic acid
SMILESOB(O)c1cccc(OCCc2ccncc2)c1
InChIInChI=1S/C13H14BNO3/c16-14(17)12-2-1-3-13(10-12)18-9-6-11-4-7-15-8-5-11/h1-5,7-8,10,16-17H,6,9H2
InChIKeyJPELTELZGGIPHW-UHFFFAOYSA-N
XLogP0.38
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methylphenoxy)ethyl]pyridine
CID 64765282
[3-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]boronic acid
CID 63696954
(3-hexoxyphenyl)boronic acid
CID 43145336
dimethyl-[3-(2-phenylethoxy)phenyl]borane;methane
CID 158698082
[3-(3-pyridin-4-ylpropoxy)phenyl]methanamine
CID 102814568
1-[3-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
CID 60907126
[3-(methoxymethoxy)phenyl]boronic acid
CID 22606941
[3-[(5-methyl-3-pyridinyl)methoxy]phenyl]boronic acid
CID 102881779
[3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid
CID 54970593
5-(2-pyridin-4-ylethoxy)-1H-indole
CID 80643578
[3-[(3,5-difluorophenyl)methoxy]phenyl]boronic acid
CID 105404414
[3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid
CID 54911074

Frequently Asked Questions

What is the IUPAC name of [3-(2-pyridin-4-ylethoxy)phenyl]boronic acid?
The IUPAC name of [3-(2-pyridin-4-ylethoxy)phenyl]boronic acid (CID 60893229) is [3-(2-pyridin-4-ylethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-(2-pyridin-4-ylethoxy)phenyl]boronic acid?
The canonical SMILES for [3-(2-pyridin-4-ylethoxy)phenyl]boronic acid is OB(O)c1cccc(OCCc2ccncc2)c1.
What is the InChIKey of [3-(2-pyridin-4-ylethoxy)phenyl]boronic acid?
The InChIKey is JPELTELZGGIPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BNO3/c16-14(17)12-2-1-3-13(10-12)18-9-6-11-4-7-15-8-5-11/h1-5,7-8,10,16-17H,6,9H2.
What are the key properties of [3-(2-pyridin-4-ylethoxy)phenyl]boronic acid?
[3-(2-pyridin-4-ylethoxy)phenyl]boronic acid has a molecular weight of 243.07 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-pyridin-4-ylethoxy)phenyl]boronic acid is sourced from PubChem (CID 60893229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).