tetradecyl 4-phenyldiazenylbenzoate

C27H38N2O2 — CID 634557

IUPACtetradecyl 4-phenyldiazenylbenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C27H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-31-27(30)24-19-21-26(22-20-24)29-28-25-17-14-13-15-18-25/h13-15,17-22H,2-12,16,23H2,1H3/b29-28+
InChIKeyUGEQUQAXPUYMLT-ZQHSETAFSA-N
MW422.61 g/mol
LogP8.96
Rot. Bonds16

About tetradecyl 4-phenyldiazenylbenzoate

tetradecyl 4-phenyldiazenylbenzoate (PubChem CID 634557) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is tetradecyl 4-phenyldiazenylbenzoate.

Molecular Properties

Compound Nametetradecyl 4-phenyldiazenylbenzoate
PubChem CID634557
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Nametetradecyl 4-phenyldiazenylbenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C27H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-31-27(30)24-19-21-26(22-20-24)29-28-25-17-14-13-15-18-25/h13-15,17-22H,2-12,16,23H2,1H3/b29-28+
InChIKeyUGEQUQAXPUYMLT-ZQHSETAFSA-N
XLogP8.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 58.96
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 tetradecyl 4-phenyldiazenylbenzoate?
The IUPAC name of tetradecyl 4-phenyldiazenylbenzoate (CID 634557) is tetradecyl 4-phenyldiazenylbenzoate.
What is the SMILES notation for tetradecyl 4-phenyldiazenylbenzoate?
The canonical SMILES for tetradecyl 4-phenyldiazenylbenzoate is CCCCCCCCCCCCCCOC(=O)c1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of tetradecyl 4-phenyldiazenylbenzoate?
The InChIKey is UGEQUQAXPUYMLT-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-23-31-27(30)24-19-21-26(22-20-24)29-28-25-17-14-13-15-18-25/h13-15,17-22H,2-12,16,23H2,1H3/b29-28+.
What are the key properties of tetradecyl 4-phenyldiazenylbenzoate?
tetradecyl 4-phenyldiazenylbenzoate has a molecular weight of 422.61 g/mol, XLogP of 8.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 4-phenyldiazenylbenzoate is sourced from PubChem (CID 634557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).