11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid

C28H40N2O3 — CID 101447317

IUPAC11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
SMILESCCCCCc1ccc(/N=N/c2ccc(OCCCCCCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H40N2O3/c1-2-3-10-13-24-15-17-25(18-16-24)29-30-26-19-21-27(22-20-26)33-23-12-9-7-5-4-6-8-11-14-28(31)32/h15-22H,2-14,23H2,1H3,(H,31,32)/b30-29+
InChIKeyQIXZYJAXJVUULU-QVIHXGFCSA-N
MW452.64 g/mol
LogP8.81
Rot. Bonds18

About 11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid

11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid (PubChem CID 101447317) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid.

Molecular Properties

Compound Name11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
PubChem CID101447317
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
SMILESCCCCCc1ccc(/N=N/c2ccc(OCCCCCCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H40N2O3/c1-2-3-10-13-24-15-17-25(18-16-24)29-30-26-19-21-27(22-20-26)33-23-12-9-7-5-4-6-8-11-14-28(31)32/h15-22H,2-14,23H2,1H3,(H,31,32)/b30-29+
InChIKeyQIXZYJAXJVUULU-QVIHXGFCSA-N
XLogP8.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 58.81
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

6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
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 11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid?
The IUPAC name of 11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid (CID 101447317) is 11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid.
What is the SMILES notation for 11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid?
The canonical SMILES for 11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid is CCCCCc1ccc(/N=N/c2ccc(OCCCCCCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid?
The InChIKey is QIXZYJAXJVUULU-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-2-3-10-13-24-15-17-25(18-16-24)29-30-26-19-21-27(22-20-26)33-23-12-9-7-5-4-6-8-11-14-28(31)32/h15-22H,2-14,23H2,1H3,(H,31,32)/b30-29+.
What are the key properties of 11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid?
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid has a molecular weight of 452.64 g/mol, XLogP of 8.81, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid is sourced from PubChem (CID 101447317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).