[3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid

C15H24BClO6 — CID 90458864

IUPAC[3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid
SMILESCCOCCOCc1c(Cl)cc(OCCOCC)cc1B(O)O
InChIInChI=1S/C15H24BClO6/c1-3-20-5-6-22-11-13-14(16(18)19)9-12(10-15(13)17)23-8-7-21-4-2/h9-10,18-19H,3-8,11H2,1-2H3
InChIKeyORMZQXBVGLSLRH-UHFFFAOYSA-N
MW346.62 g/mol
LogP0.99
Rot. Bonds12

About [3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid

[3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid (PubChem CID 90458864) has the molecular formula C15H24BClO6 and a molecular weight of 346.62 g/mol. Its IUPAC name is [3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid
PubChem CID90458864
Molecular FormulaC15H24BClO6
Molecular Weight346.62 g/mol
Exact Mass346.14
IUPAC Name[3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid
SMILESCCOCCOCc1c(Cl)cc(OCCOCC)cc1B(O)O
InChIInChI=1S/C15H24BClO6/c1-3-20-5-6-22-11-13-14(16(18)19)9-12(10-15(13)17)23-8-7-21-4-2/h9-10,18-19H,3-8,11H2,1-2H3
InChIKeyORMZQXBVGLSLRH-UHFFFAOYSA-N
XLogP0.99
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.62
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid?
The IUPAC name of [3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid (CID 90458864) is [3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid is CCOCCOCc1c(Cl)cc(OCCOCC)cc1B(O)O.
What is the InChIKey of [3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid?
The InChIKey is ORMZQXBVGLSLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BClO6/c1-3-20-5-6-22-11-13-14(16(18)19)9-12(10-15(13)17)23-8-7-21-4-2/h9-10,18-19H,3-8,11H2,1-2H3.
What are the key properties of [3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid?
[3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid has a molecular weight of 346.62 g/mol, XLogP of 0.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(2-ethoxyethoxy)-2-(2-ethoxyethoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 90458864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).