[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid

C17H21BN2O3 — CID 132525851

IUPAC[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid
SMILESCCCCCOc1ccc(/N=N/c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C17H21BN2O3/c1-2-3-4-13-23-17-11-9-16(10-12-17)20-19-15-7-5-14(6-8-15)18(21)22/h5-12,21-22H,2-4,13H2,1H3/b20-19+
InChIKeyWSUQESWABMOHDL-FMQUCBEESA-N
MW312.18 g/mol
LogP3.35
Rot. Bonds8

About [4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid

[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid (PubChem CID 132525851) has the molecular formula C17H21BN2O3 and a molecular weight of 312.18 g/mol. Its IUPAC name is [4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid
PubChem CID132525851
Molecular FormulaC17H21BN2O3
Molecular Weight312.18 g/mol
Exact Mass312.16
IUPAC Name[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid
SMILESCCCCCOc1ccc(/N=N/c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C17H21BN2O3/c1-2-3-4-13-23-17-11-9-16(10-12-17)20-19-15-7-5-14(6-8-15)18(21)22/h5-12,21-22H,2-4,13H2,1H3/b20-19+
InChIKeyWSUQESWABMOHDL-FMQUCBEESA-N
XLogP3.35
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(4-heptoxyphenyl)diazene
CID 13087198
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
CID 102519710
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
CID 136836012
CID 136836012
1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol
CID 101214976
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
(4-heptoxyphenyl)-pyridin-4-yldiazene
CID 132541807

Frequently Asked Questions

What is the IUPAC name of [4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid (CID 132525851) is [4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid is CCCCCOc1ccc(/N=N/c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid?
The InChIKey is WSUQESWABMOHDL-FMQUCBEESA-N. The full InChI is InChI=1S/C17H21BN2O3/c1-2-3-4-13-23-17-11-9-16(10-12-17)20-19-15-7-5-14(6-8-15)18(21)22/h5-12,21-22H,2-4,13H2,1H3/b20-19+.
What are the key properties of [4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid?
[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid has a molecular weight of 312.18 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid is sourced from PubChem (CID 132525851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).