4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid

C28H40N2O3 — CID 86173212

IUPAC4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-25(18-16-24)29-30-26-19-21-27(22-20-26)33-23-12-14-28(31)32/h15-22H,2-14,23H2,1H3,(H,31,32)/b30-29+
InChIKeyOIGJSYDDPDDVNZ-QVIHXGFCSA-N
MW452.64 g/mol
LogP8.81
Rot. Bonds18

About 4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid

4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid (PubChem CID 86173212) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
PubChem CID86173212
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2ccc(OCCCC(=O)O)cc2)cc1
InChIInChI=1S/C28H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-25(18-16-24)29-30-26-19-21-27(22-20-26)33-23-12-14-28(31)32/h15-22H,2-14,23H2,1H3,(H,31,32)/b30-29+
InChIKeyOIGJSYDDPDDVNZ-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

11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
CID 102039493
(4-heptylphenyl)-(4-propoxyphenyl)diazene
CID 86194744
3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid
CID 177145662
3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
CID 142737188
4-(4-nonylphenoxy)butanoate
CID 22965467
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
(2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid
CID 102430344
[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
CID 10811152

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid (CID 86173212) is 4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid is CCCCCCCCCCCCc1ccc(/N=N/c2ccc(OCCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid?
The InChIKey is OIGJSYDDPDDVNZ-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-25(18-16-24)29-30-26-19-21-27(22-20-26)33-23-12-14-28(31)32/h15-22H,2-14,23H2,1H3,(H,31,32)/b30-29+.
What are the key properties of 4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid?
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic 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 4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid is sourced from PubChem (CID 86173212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).