(3-((4-(2-Methoxyethyl)phenoxy)methyl)phenyl)boronic acid
PubChem CID
16218054
Structure
Molecular Formula
Synonyms
- 871126-26-0
- (3-((4-(2-Methoxyethyl)phenoxy)methyl)phenyl)boronic acid
- 3-((4'-(2-Methoxyethyl)phenoxy)methyl)phenylboronic acid
- 3-[(4'-(2-Methoxyethyl)phenoxy)methyl]phenylboronic acid
- CHEMBL4095509
Molecular Weight
286.1 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2007-07-16
- Modify:2025-01-11
Chemical Structure Depiction
Conformer generation is disallowed since MMFF94s unsupported element
[3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]boronic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C16H19BO4/c1-20-10-9-13-5-7-16(8-6-13)21-12-14-3-2-4-15(11-14)17(18)19/h2-8,11,18-19H,9-10,12H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
RABCYEGFKLWONK-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
B(C1=CC(=CC=C1)COC2=CC=C(C=C2)CCOC)(O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C16H19BO4
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 871126-26-0
- (3-((4-(2-Methoxyethyl)phenoxy)methyl)phenyl)boronic acid
- 3-((4'-(2-Methoxyethyl)phenoxy)methyl)phenylboronic acid
- 3-[(4'-(2-Methoxyethyl)phenoxy)methyl]phenylboronic acid
- CHEMBL4095509
- (3-{[4-(2-Methoxyethyl)phenoxy]methyl}phenyl)boronic acid
- [3-[[4-(2-methoxyethyl)phenoxy]methyl]phenyl]boronic acid
- 3-((4'-(2-Methoxyethyl)phenoxy)methyl)p&
- MFCD07784393
- SCHEMBL9893590
- DTXSID90584723
- WJB12626
- BDBM50266952
- AKOS010795449
- BS-22958
- CS-0176151
- F72268
- (3-((4-(2-Methoxyethyl)phenoxy)methyl)phenyl)boronicacid
- 3-((4''-(2-Methoxyethyl)phenoxy)methyl)phenylboronic Acid
- 3-[(4(2)-(2-Methoxyethyl)phenoxy)methyl]phenylboronic acid
- 3-[4-(2-METHOXYETHYL)PHENOXYMETHYL]PHENYLBORONIC ACID
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
286.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
286.1376392 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
286.1376392 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
58.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
279
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=RABCYEGFKLWONK-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/B-[3-[[4-(2-Methoxyethyl)phenoxy]methyl]phenyl]boronic acidhttps://commonchemistry.cas.org/detail?cas_rn=871126-26-0
- EPA DSSTox(3-{[4-(2-Methoxyethyl)phenoxy]methyl}phenyl)boronic acidhttps://comptox.epa.gov/dashboard/DTXSID90584723
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Wikidata(3-{[4-(2-Methoxyethyl)phenoxy]methyl}phenyl)boronic acidhttps://www.wikidata.org/wiki/Q82476424
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 397385289https://pubchem.ncbi.nlm.nih.gov/substance/397385289
CONTENTS