[4-[(4-boronophenoxy)methyl]phenyl]boronic acid

C13H14B2O5 — CID 58343824

IUPAC[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(COc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C13H14B2O5/c16-14(17)11-3-1-10(2-4-11)9-20-13-7-5-12(6-8-13)15(18)19/h1-8,16-19H,9H2
InChIKeyLJXLTCDZGOCEIK-UHFFFAOYSA-N
MW271.87 g/mol
LogP-1.37
Rot. Bonds5

About [4-[(4-boronophenoxy)methyl]phenyl]boronic acid

[4-[(4-boronophenoxy)methyl]phenyl]boronic acid (PubChem CID 58343824) has the molecular formula C13H14B2O5 and a molecular weight of 271.87 g/mol. Its IUPAC name is [4-[(4-boronophenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
PubChem CID58343824
Molecular FormulaC13H14B2O5
Molecular Weight271.87 g/mol
Exact Mass272.10
IUPAC Name[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(COc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C13H14B2O5/c16-14(17)11-3-1-10(2-4-11)9-20-13-7-5-12(6-8-13)15(18)19/h1-8,16-19H,9H2
InChIKeyLJXLTCDZGOCEIK-UHFFFAOYSA-N
XLogP-1.37
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.87
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylmethoxyphenyl)boronic acid
CID 2734314
[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
CID 102519710
[4-[(3-ethoxyphenoxy)methyl]phenyl]boronic acid
CID 62337881
[4-(2-phenylmethoxyethoxy)phenyl]boronic acid
CID 23134166
[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
[2-(4-phenylmethoxyphenyl)pyrimidin-5-yl]boronic acid
CID 22446906
(4-prop-2-ynoxyphenyl)boronic acid
CID 119086652
[4-(1,3-oxazol-5-ylmethoxy)phenyl]boronic acid
CID 141067980
[4-[(2,5-dimethylphenyl)methoxy]phenyl]boronic acid
CID 61481951
[4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid
CID 140912356
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
1,4-bis[[4-(chloromethyl)phenoxy]methyl]benzene
CID 10340152

Frequently Asked Questions

What is the IUPAC name of [4-[(4-boronophenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-boronophenoxy)methyl]phenyl]boronic acid (CID 58343824) is [4-[(4-boronophenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-boronophenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-boronophenoxy)methyl]phenyl]boronic acid is OB(O)c1ccc(COc2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[(4-boronophenoxy)methyl]phenyl]boronic acid?
The InChIKey is LJXLTCDZGOCEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14B2O5/c16-14(17)11-3-1-10(2-4-11)9-20-13-7-5-12(6-8-13)15(18)19/h1-8,16-19H,9H2.
What are the key properties of [4-[(4-boronophenoxy)methyl]phenyl]boronic acid?
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid has a molecular weight of 271.87 g/mol, XLogP of -1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-boronophenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 58343824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).