[2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid

C14H14BBrO4 — CID 135042244

IUPAC[2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid
SMILESCOc1cc(Br)c(-c2ccccc2B(O)O)cc1OC
InChIInChI=1S/C14H14BBrO4/c1-19-13-7-10(12(16)8-14(13)20-2)9-5-3-4-6-11(9)15(17)18/h3-8,17-18H,1-2H3
InChIKeyGMOYVILZUFVOEQ-UHFFFAOYSA-N
MW336.98 g/mol
LogP1.81
Rot. Bonds4

About [2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid

[2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid (PubChem CID 135042244) has the molecular formula C14H14BBrO4 and a molecular weight of 336.98 g/mol. Its IUPAC name is [2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid
PubChem CID135042244
Molecular FormulaC14H14BBrO4
Molecular Weight336.98 g/mol
Exact Mass336.02
IUPAC Name[2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid
SMILESCOc1cc(Br)c(-c2ccccc2B(O)O)cc1OC
InChIInChI=1S/C14H14BBrO4/c1-19-13-7-10(12(16)8-14(13)20-2)9-5-3-4-6-11(9)15(17)18/h3-8,17-18H,1-2H3
InChIKeyGMOYVILZUFVOEQ-UHFFFAOYSA-N
XLogP1.81
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.98
LogP ≤ 51.81
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

[2-(3,4-dimethoxyphenyl)phenyl]boronic acid
CID 135023624
[2-(2-bromophenyl)phenyl]boronic acid
CID 130113640
(2-methoxyphenyl)boronic acid
CID 2733958
[2-(2-hydroxyphenyl)phenyl]boronic acid
CID 154274054
[2-(2-fluoro-5-methoxy-3-pyridinyl)phenyl]boronic acid
CID 162721422
3,4-bis(2-bromo-4,5-dimethoxyphenyl)-1-methylpyrazole
CID 10553787
(2-methoxyphenyl)boronic acid;toluene
CID 159956839
bromooxy-(2-methoxyphenyl)borinic acid
CID 174742163
(2-bromo-5-methoxy-4-methylphenyl)boronic acid
CID 171367143
6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one
CID 141131705
4,5-bis(2-bromo-4,5-dimethoxyphenyl)-1,2-oxazole
CID 10767664
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid?
The IUPAC name of [2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid (CID 135042244) is [2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid.
What is the SMILES notation for [2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid?
The canonical SMILES for [2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid is COc1cc(Br)c(-c2ccccc2B(O)O)cc1OC.
What is the InChIKey of [2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid?
The InChIKey is GMOYVILZUFVOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BBrO4/c1-19-13-7-10(12(16)8-14(13)20-2)9-5-3-4-6-11(9)15(17)18/h3-8,17-18H,1-2H3.
What are the key properties of [2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid?
[2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid has a molecular weight of 336.98 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4,5-dimethoxyphenyl)phenyl]boronic acid is sourced from PubChem (CID 135042244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).