[3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid

C15H17BO3 — CID 54911074

IUPAC[3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid
SMILESCc1cc(C)cc(COc2cccc(B(O)O)c2)c1
InChIInChI=1S/C15H17BO3/c1-11-6-12(2)8-13(7-11)10-19-15-5-3-4-14(9-15)16(17)18/h3-9,17-18H,10H2,1-2H3
InChIKeyZRTLPPYFEWNKAX-UHFFFAOYSA-N
MW256.11 g/mol
LogP1.56
Rot. Bonds4

About [3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid

[3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid (PubChem CID 54911074) has the molecular formula C15H17BO3 and a molecular weight of 256.11 g/mol. Its IUPAC name is [3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid
PubChem CID54911074
Molecular FormulaC15H17BO3
Molecular Weight256.11 g/mol
Exact Mass256.13
IUPAC Name[3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid
SMILESCc1cc(C)cc(COc2cccc(B(O)O)c2)c1
InChIInChI=1S/C15H17BO3/c1-11-6-12(2)8-13(7-11)10-19-15-5-3-4-14(9-15)16(17)18/h3-9,17-18H,10H2,1-2H3
InChIKeyZRTLPPYFEWNKAX-UHFFFAOYSA-N
XLogP1.56
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(5-methyl-3-pyridinyl)methoxy]phenyl]boronic acid
CID 102881779
[3-[(3,5-difluorophenyl)methoxy]phenyl]boronic acid
CID 105404414
1,3-dimethyl-5-[(3-methylphenoxy)methyl]benzene
CID 60644540
[3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid
CID 123997809
[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 63984221
3-[(3,5-dimethylphenyl)methoxy]aniline
CID 54909105
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
[3-(methoxymethoxy)phenyl]boronic acid
CID 22606941
[3-[(4-fluoro-2-methylphenyl)methoxy]phenyl]boronic acid
CID 114346391
[4-[(3-ethoxyphenoxy)methyl]phenyl]boronic acid
CID 62337881
7-[(3,5-dimethylphenyl)methoxy]naphthalen-2-ol
CID 63549894
[3-(4-methylphenoxy)phenyl]boronic acid
CID 163253669

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid?
The IUPAC name of [3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid (CID 54911074) is [3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid?
The canonical SMILES for [3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid is Cc1cc(C)cc(COc2cccc(B(O)O)c2)c1.
What is the InChIKey of [3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid?
The InChIKey is ZRTLPPYFEWNKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO3/c1-11-6-12(2)8-13(7-11)10-19-15-5-3-4-14(9-15)16(17)18/h3-9,17-18H,10H2,1-2H3.
What are the key properties of [3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid?
[3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid has a molecular weight of 256.11 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid is sourced from PubChem (CID 54911074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).