2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride

C20H23ClN2O2 — CID 22501487

IUPAC2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride
SMILESCCCCCCc1ccc(/N=N/c2ccc(OCC(=O)Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O2/c1-2-3-4-5-6-16-7-9-17(10-8-16)22-23-18-11-13-19(14-12-18)25-15-20(21)24/h7-14H,2-6,15H2,1H3/b23-22+
InChIKeyLJGPJAILMQNLMK-GHVJWSGMSA-N
MW358.87 g/mol
LogP6.37
Rot. Bonds10

About 2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride

2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride (PubChem CID 22501487) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride.

Molecular Properties

Compound Name2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride
PubChem CID22501487
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride
SMILESCCCCCCc1ccc(/N=N/c2ccc(OCC(=O)Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O2/c1-2-3-4-5-6-16-7-9-17(10-8-16)22-23-18-11-13-19(14-12-18)25-15-20(21)24/h7-14H,2-6,15H2,1H3/b23-22+
InChIKeyLJGPJAILMQNLMK-GHVJWSGMSA-N
XLogP6.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexylphenoxy)acetyl chloride
CID 86712364
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
(4-heptylphenyl)-(4-propoxyphenyl)diazene
CID 86194744
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
2-(4-octylphenoxy)acetic acid
CID 27145
sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
CID 102039493
bis(4-decylphenyl)diazene
CID 71359462
2-(4-nonylphenoxy)acetamide
CID 54388059
[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
CID 102425089
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride?
The IUPAC name of 2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride (CID 22501487) is 2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride.
What is the SMILES notation for 2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride?
The canonical SMILES for 2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride is CCCCCCc1ccc(/N=N/c2ccc(OCC(=O)Cl)cc2)cc1.
What is the InChIKey of 2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride?
The InChIKey is LJGPJAILMQNLMK-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-2-3-4-5-6-16-7-9-17(10-8-16)22-23-18-11-13-19(14-12-18)25-15-20(21)24/h7-14H,2-6,15H2,1H3/b23-22+.
What are the key properties of 2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride?
2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride has a molecular weight of 358.87 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride is sourced from PubChem (CID 22501487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).