[6-(3-phenylpropoxy)-3-pyridinyl]boronic acid

C14H16BNO3 — CID 118734743

IUPAC[6-(3-phenylpropoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(OCCCc2ccccc2)nc1
InChIInChI=1S/C14H16BNO3/c17-15(18)13-8-9-14(16-11-13)19-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17-18H,4,7,10H2
InChIKeyIJHGHXMVGOWKAM-UHFFFAOYSA-N
MW257.10 g/mol
LogP0.77
Rot. Bonds6

About [6-(3-phenylpropoxy)-3-pyridinyl]boronic acid

[6-(3-phenylpropoxy)-3-pyridinyl]boronic acid (PubChem CID 118734743) has the molecular formula C14H16BNO3 and a molecular weight of 257.10 g/mol. Its IUPAC name is [6-(3-phenylpropoxy)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-(3-phenylpropoxy)-3-pyridinyl]boronic acid
PubChem CID118734743
Molecular FormulaC14H16BNO3
Molecular Weight257.10 g/mol
Exact Mass257.12
IUPAC Name[6-(3-phenylpropoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(OCCCc2ccccc2)nc1
InChIInChI=1S/C14H16BNO3/c17-15(18)13-8-9-14(16-11-13)19-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17-18H,4,7,10H2
InChIKeyIJHGHXMVGOWKAM-UHFFFAOYSA-N
XLogP0.77
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(3-phenylpropoxy)-3-pyridinyl]boronic acid?
The IUPAC name of [6-(3-phenylpropoxy)-3-pyridinyl]boronic acid (CID 118734743) is [6-(3-phenylpropoxy)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-(3-phenylpropoxy)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-(3-phenylpropoxy)-3-pyridinyl]boronic acid is OB(O)c1ccc(OCCCc2ccccc2)nc1.
What is the InChIKey of [6-(3-phenylpropoxy)-3-pyridinyl]boronic acid?
The InChIKey is IJHGHXMVGOWKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO3/c17-15(18)13-8-9-14(16-11-13)19-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17-18H,4,7,10H2.
What are the key properties of [6-(3-phenylpropoxy)-3-pyridinyl]boronic acid?
[6-(3-phenylpropoxy)-3-pyridinyl]boronic acid has a molecular weight of 257.10 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-phenylpropoxy)-3-pyridinyl]boronic acid is sourced from PubChem (CID 118734743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).