6-(4-phenyldiazenylphenyl)hexyl propanoate

C21H26N2O2 — CID 101128308

IUPAC6-(4-phenyldiazenylphenyl)hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H26N2O2/c1-2-21(24)25-17-9-4-3-6-10-18-13-15-20(16-14-18)23-22-19-11-7-5-8-12-19/h5,7-8,11-16H,2-4,6,9-10,17H2,1H3/b23-22+
InChIKeyNLBUAINKTJFGAQ-GHVJWSGMSA-N
MW338.45 g/mol
LogP6.16
Rot. Bonds10

About 6-(4-phenyldiazenylphenyl)hexyl propanoate

6-(4-phenyldiazenylphenyl)hexyl propanoate (PubChem CID 101128308) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 6-(4-phenyldiazenylphenyl)hexyl propanoate.

Molecular Properties

Compound Name6-(4-phenyldiazenylphenyl)hexyl propanoate
PubChem CID101128308
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name6-(4-phenyldiazenylphenyl)hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H26N2O2/c1-2-21(24)25-17-9-4-3-6-10-18-13-15-20(16-14-18)23-22-19-11-7-5-8-12-19/h5,7-8,11-16H,2-4,6,9-10,17H2,1H3/b23-22+
InChIKeyNLBUAINKTJFGAQ-GHVJWSGMSA-N
XLogP6.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 56.16
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-phenyldiazenylphenyl)hexyl propanoate?
The IUPAC name of 6-(4-phenyldiazenylphenyl)hexyl propanoate (CID 101128308) is 6-(4-phenyldiazenylphenyl)hexyl propanoate.
What is the SMILES notation for 6-(4-phenyldiazenylphenyl)hexyl propanoate?
The canonical SMILES for 6-(4-phenyldiazenylphenyl)hexyl propanoate is CCC(=O)OCCCCCCc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 6-(4-phenyldiazenylphenyl)hexyl propanoate?
The InChIKey is NLBUAINKTJFGAQ-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-2-21(24)25-17-9-4-3-6-10-18-13-15-20(16-14-18)23-22-19-11-7-5-8-12-19/h5,7-8,11-16H,2-4,6,9-10,17H2,1H3/b23-22+.
What are the key properties of 6-(4-phenyldiazenylphenyl)hexyl propanoate?
6-(4-phenyldiazenylphenyl)hexyl propanoate has a molecular weight of 338.45 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenyldiazenylphenyl)hexyl propanoate is sourced from PubChem (CID 101128308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).