6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid

C26H36N2O3 — CID 56996290

IUPAC6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
SMILESCCCCCCCCc1ccc(/N=N/c2ccc(OCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C26H36N2O3/c1-2-3-4-5-6-8-11-22-13-15-23(16-14-22)27-28-24-17-19-25(20-18-24)31-21-10-7-9-12-26(29)30/h13-20H,2-12,21H2,1H3,(H,29,30)/b28-27+
InChIKeyDBJNNKLRHNTZGJ-BYYHNAKLSA-N
MW424.59 g/mol
LogP8.03
Rot. Bonds16

About 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid

6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid (PubChem CID 56996290) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
PubChem CID56996290
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
SMILESCCCCCCCCc1ccc(/N=N/c2ccc(OCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C26H36N2O3/c1-2-3-4-5-6-8-11-22-13-15-23(16-14-22)27-28-24-17-19-25(20-18-24)31-21-10-7-9-12-26(29)30/h13-20H,2-12,21H2,1H3,(H,29,30)/b28-27+
InChIKeyDBJNNKLRHNTZGJ-BYYHNAKLSA-N
XLogP8.03
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
CID 102039493
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
(2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid
CID 102430344
3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
CID 142737188
(4-heptylphenyl)-(4-propoxyphenyl)diazene
CID 86194744
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid
CID 177145662
[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
CID 10811152
[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
CID 132609961

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid (CID 56996290) is 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid is CCCCCCCCc1ccc(/N=N/c2ccc(OCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid?
The InChIKey is DBJNNKLRHNTZGJ-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-2-3-4-5-6-8-11-22-13-15-23(16-14-22)27-28-24-17-19-25(20-18-24)31-21-10-7-9-12-26(29)30/h13-20H,2-12,21H2,1H3,(H,29,30)/b28-27+.
What are the key properties of 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid?
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid has a molecular weight of 424.59 g/mol, XLogP of 8.03, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid is sourced from PubChem (CID 56996290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).