[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid

C15H17BO4 — CID 63984221

IUPAC[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
SMILESCOCc1cccc(OCc2cccc(B(O)O)c2)c1
InChIInChI=1S/C15H17BO4/c1-19-10-13-5-3-7-15(9-13)20-11-12-4-2-6-14(8-12)16(17)18/h2-9,17-18H,10-11H2,1H3
InChIKeyAEYFJACPZAOQIU-UHFFFAOYSA-N
MW272.11 g/mol
LogP1.09
Rot. Bonds6

About [3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid

[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid (PubChem CID 63984221) has the molecular formula C15H17BO4 and a molecular weight of 272.11 g/mol. Its IUPAC name is [3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
PubChem CID63984221
Molecular FormulaC15H17BO4
Molecular Weight272.11 g/mol
Exact Mass272.12
IUPAC Name[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
SMILESCOCc1cccc(OCc2cccc(B(O)O)c2)c1
InChIInChI=1S/C15H17BO4/c1-19-10-13-5-3-7-15(9-13)20-11-12-4-2-6-14(8-12)16(17)18/h2-9,17-18H,10-11H2,1H3
InChIKeyAEYFJACPZAOQIU-UHFFFAOYSA-N
XLogP1.09
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 51.09
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

[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 79700938
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
[3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid
CID 123997809
[3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid
CID 54911074
[3-(methoxymethoxy)phenyl]boronic acid
CID 22606941
[3-(methylperoxymethyl)phenyl]boronic acid
CID 88958217
1-(methoxymethoxy)-3-(methoxymethyl)benzene
CID 138736318
[3-[(3,5-difluorophenyl)methoxy]phenyl]boronic acid
CID 105404414
[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid
CID 81270236
1-[3-(methoxymethyl)phenoxy]-2-methylpropan-2-ol
CID 63985540
[3-[(5-methyl-3-pyridinyl)methoxy]phenyl]boronic acid
CID 102881779
[4-[(3-ethoxyphenoxy)methyl]phenyl]boronic acid
CID 62337881

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid (CID 63984221) is [3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid is COCc1cccc(OCc2cccc(B(O)O)c2)c1.
What is the InChIKey of [3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid?
The InChIKey is AEYFJACPZAOQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO4/c1-19-10-13-5-3-7-15(9-13)20-11-12-4-2-6-14(8-12)16(17)18/h2-9,17-18H,10-11H2,1H3.
What are the key properties of [3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid?
[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid has a molecular weight of 272.11 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid is sourced from PubChem (CID 63984221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).