[3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid

C15H17BO5 — CID 123997809

IUPAC[3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid
SMILESCOc1cc(CO)cc(COc2cccc(B(O)O)c2)c1
InChIInChI=1S/C15H17BO5/c1-20-15-6-11(9-17)5-12(7-15)10-21-14-4-2-3-13(8-14)16(18)19/h2-8,17-19H,9-10H2,1H3
InChIKeyFFBFVKYXVLWYRR-UHFFFAOYSA-N
MW288.11 g/mol
LogP0.45
Rot. Bonds6

About [3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid

[3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid (PubChem CID 123997809) has the molecular formula C15H17BO5 and a molecular weight of 288.11 g/mol. Its IUPAC name is [3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid
PubChem CID123997809
Molecular FormulaC15H17BO5
Molecular Weight288.11 g/mol
Exact Mass288.12
IUPAC Name[3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid
SMILESCOc1cc(CO)cc(COc2cccc(B(O)O)c2)c1
InChIInChI=1S/C15H17BO5/c1-20-15-6-11(9-17)5-12(7-15)10-21-14-4-2-3-13(8-14)16(18)19/h2-8,17-19H,9-10H2,1H3
InChIKeyFFBFVKYXVLWYRR-UHFFFAOYSA-N
XLogP0.45
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid
CID 54911074
[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 63984221
[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methanol
CID 101100720
[3-[(3,5-difluorophenyl)methoxy]phenyl]boronic acid
CID 105404414
(3-methoxyphenyl)boronic acid
CID 2734370
(3-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 102594232
[3-(methoxymethoxy)phenyl]boronic acid
CID 22606941
[3-[(5-methyl-3-pyridinyl)methoxy]phenyl]boronic acid
CID 102881779
[3-[(2-fluoro-3-methoxyphenyl)methoxy]phenyl]boronic acid
CID 104792588
(3-methoxyphenyl)(113C)methanol
CID 11593446
[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 79700938
ethene;[3-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 144848774

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid?
The IUPAC name of [3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid (CID 123997809) is [3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid?
The canonical SMILES for [3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid is COc1cc(CO)cc(COc2cccc(B(O)O)c2)c1.
What is the InChIKey of [3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid?
The InChIKey is FFBFVKYXVLWYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BO5/c1-20-15-6-11(9-17)5-12(7-15)10-21-14-4-2-3-13(8-14)16(18)19/h2-8,17-19H,9-10H2,1H3.
What are the key properties of [3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid?
[3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid has a molecular weight of 288.11 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(hydroxymethyl)-5-methoxyphenyl]methoxy]phenyl]boronic acid is sourced from PubChem (CID 123997809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).