[2-(4-methoxybutoxy)phenyl]boronic acid

C11H17BO4 — CID 104648198

IUPAC[2-(4-methoxybutoxy)phenyl]boronic acid
SMILESCOCCCCOc1ccccc1B(O)O
InChIInChI=1S/C11H17BO4/c1-15-8-4-5-9-16-11-7-3-2-6-10(11)12(13)14/h2-3,6-7,13-14H,4-5,8-9H2,1H3
InChIKeyZHSZALKUMUOOKV-UHFFFAOYSA-N
MW224.07 g/mol
LogP0.17
Rot. Bonds7

About [2-(4-methoxybutoxy)phenyl]boronic acid

[2-(4-methoxybutoxy)phenyl]boronic acid (PubChem CID 104648198) has the molecular formula C11H17BO4 and a molecular weight of 224.07 g/mol. Its IUPAC name is [2-(4-methoxybutoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(4-methoxybutoxy)phenyl]boronic acid
PubChem CID104648198
Molecular FormulaC11H17BO4
Molecular Weight224.07 g/mol
Exact Mass224.12
IUPAC Name[2-(4-methoxybutoxy)phenyl]boronic acid
SMILESCOCCCCOc1ccccc1B(O)O
InChIInChI=1S/C11H17BO4/c1-15-8-4-5-9-16-11-7-3-2-6-10(11)12(13)14/h2-3,6-7,13-14H,4-5,8-9H2,1H3
InChIKeyZHSZALKUMUOOKV-UHFFFAOYSA-N
XLogP0.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.07
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-methoxybutoxy)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-propoxyphenyl)boronic acid
CID 4219796
[5-fluoro-2-(4-methoxybutoxy)phenyl]boronic acid
CID 104648202
[3-(2-methoxyethoxy)-2-methylphenyl]boronic acid
CID 131700786
[2-[2-(diethylamino)ethoxy]phenyl]boronic acid
CID 43145279
(2-methoxyphenyl)boronic acid
CID 2733958
1-chloro-2-(4-methoxybutoxy)benzene
CID 59339544
2-[2-(4-methoxybutoxy)phenyl]ethanol
CID 107258154
1-(chloromethyl)-2-(4-methoxybutoxy)benzene
CID 104648077
[2-(3-methoxypropoxy)naphthalen-1-yl]boronic acid
CID 54911339
4-(2-methoxyphenoxy)butan-1-ol
CID 43510003
2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 140972471
[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]boronic acid
CID 103180882

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxybutoxy)phenyl]boronic acid?
The IUPAC name of [2-(4-methoxybutoxy)phenyl]boronic acid (CID 104648198) is [2-(4-methoxybutoxy)phenyl]boronic acid.
What is the SMILES notation for [2-(4-methoxybutoxy)phenyl]boronic acid?
The canonical SMILES for [2-(4-methoxybutoxy)phenyl]boronic acid is COCCCCOc1ccccc1B(O)O.
What is the InChIKey of [2-(4-methoxybutoxy)phenyl]boronic acid?
The InChIKey is ZHSZALKUMUOOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO4/c1-15-8-4-5-9-16-11-7-3-2-6-10(11)12(13)14/h2-3,6-7,13-14H,4-5,8-9H2,1H3.
What are the key properties of [2-(4-methoxybutoxy)phenyl]boronic acid?
[2-(4-methoxybutoxy)phenyl]boronic acid has a molecular weight of 224.07 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxybutoxy)phenyl]boronic acid is sourced from PubChem (CID 104648198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).