[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid

C21H29BO4 — CID 102519710

IUPAC[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
SMILESCCCCCCCCOc1ccc(OCc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C21H29BO4/c1-2-3-4-5-6-7-16-25-20-12-14-21(15-13-20)26-17-18-8-10-19(11-9-18)22(23)24/h8-15,23-24H,2-7,16-17H2,1H3
InChIKeyQWSVMEWISXKZRC-UHFFFAOYSA-N
MW356.27 g/mol
LogP3.68
Rot. Bonds12

About [4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid

[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid (PubChem CID 102519710) has the molecular formula C21H29BO4 and a molecular weight of 356.27 g/mol. Its IUPAC name is [4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
PubChem CID102519710
Molecular FormulaC21H29BO4
Molecular Weight356.27 g/mol
Exact Mass356.22
IUPAC Name[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
SMILESCCCCCCCCOc1ccc(OCc2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C21H29BO4/c1-2-3-4-5-6-7-16-25-20-12-14-21(15-13-20)26-17-18-8-10-19(11-9-18)22(23)24/h8-15,23-24H,2-7,16-17H2,1H3
InChIKeyQWSVMEWISXKZRC-UHFFFAOYSA-N
XLogP3.68
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.68
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'}

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Related Compounds

[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
[4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid
CID 140912356
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824
[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid
CID 132525851
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-phenylmethoxyphenyl)boronic acid
CID 2734314
(4-ethylphenyl)boronic acid;octane
CID 165134887
4-octadecoxyphenol
CID 22179059
5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid
CID 67573265
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of [4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid (CID 102519710) is [4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid is CCCCCCCCOc1ccc(OCc2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid?
The InChIKey is QWSVMEWISXKZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BO4/c1-2-3-4-5-6-7-16-25-20-12-14-21(15-13-20)26-17-18-8-10-19(11-9-18)22(23)24/h8-15,23-24H,2-7,16-17H2,1H3.
What are the key properties of [4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid?
[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid has a molecular weight of 356.27 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 102519710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).