[5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid

C13H14BNO4 — CID 102939984

IUPAC[5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1cncc(OCOCc2ccccc2)c1
InChIInChI=1S/C13H14BNO4/c16-14(17)12-6-13(8-15-7-12)19-10-18-9-11-4-2-1-3-5-11/h1-8,16-17H,9-10H2
InChIKeyTVHKNCQQGGIBOM-UHFFFAOYSA-N
MW259.07 g/mol
LogP0.31
Rot. Bonds6

About [5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid

[5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid (PubChem CID 102939984) has the molecular formula C13H14BNO4 and a molecular weight of 259.07 g/mol. Its IUPAC name is [5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid
PubChem CID102939984
Molecular FormulaC13H14BNO4
Molecular Weight259.07 g/mol
Exact Mass259.10
IUPAC Name[5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1cncc(OCOCc2ccccc2)c1
InChIInChI=1S/C13H14BNO4/c16-14(17)12-6-13(8-15-7-12)19-10-18-9-11-4-2-1-3-5-11/h1-8,16-17H,9-10H2
InChIKeyTVHKNCQQGGIBOM-UHFFFAOYSA-N
XLogP0.31
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid
CID 77022530
[4-(2-phenylmethoxyethoxy)phenyl]boronic acid
CID 23134166
(4-phenylmethoxyphenyl)boronic acid
CID 2734314
[5-[(5-methyl-3-pyridinyl)methoxy]-3-pyridinyl]boronic acid
CID 102881795
1,3-dimethyl-5-(phenylmethoxymethoxy)benzene
CID 102940828
[2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid
CID 22446906
5-phenylmethoxypyridin-3-amine
CID 22989735
4-(phenylmethoxymethoxy)benzoic acid
CID 102939337
3-bromo-5-phenylmethoxypyridine
CID 15389198
(3-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 102594232
[5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid
CID 64565282
(3,5-dichloro-4-phenylmethoxyphenyl)boronic acid
CID 4197353

Frequently Asked Questions

What is the IUPAC name of [5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid?
The IUPAC name of [5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid (CID 102939984) is [5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid?
The canonical SMILES for [5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid is OB(O)c1cncc(OCOCc2ccccc2)c1.
What is the InChIKey of [5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid?
The InChIKey is TVHKNCQQGGIBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BNO4/c16-14(17)12-6-13(8-15-7-12)19-10-18-9-11-4-2-1-3-5-11/h1-8,16-17H,9-10H2.
What are the key properties of [5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid?
[5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid has a molecular weight of 259.07 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid is sourced from PubChem (CID 102939984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).