6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate

C22H28N2O2 — CID 101128310

IUPAC6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(/N=N/c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-22(25)26-17-7-5-4-6-8-19-11-15-21(16-12-19)24-23-20-13-9-18(2)10-14-20/h9-16H,3-8,17H2,1-2H3/b24-23+
InChIKeyAVUQPIMUVMTDHU-WCWDXBQESA-N
MW352.48 g/mol
LogP6.47
Rot. Bonds10

About 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate

6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate (PubChem CID 101128310) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate.

Molecular Properties

Compound Name6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate
PubChem CID101128310
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate
SMILESCCC(=O)OCCCCCCc1ccc(/N=N/c2ccc(C)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-22(25)26-17-7-5-4-6-8-19-11-15-21(16-12-19)24-23-20-13-9-18(2)10-14-20/h9-16H,3-8,17H2,1-2H3/b24-23+
InChIKeyAVUQPIMUVMTDHU-WCWDXBQESA-N
XLogP6.47
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 56.47
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-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate?
The IUPAC name of 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate (CID 101128310) is 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate.
What is the SMILES notation for 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate?
The canonical SMILES for 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate is CCC(=O)OCCCCCCc1ccc(/N=N/c2ccc(C)cc2)cc1.
What is the InChIKey of 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate?
The InChIKey is AVUQPIMUVMTDHU-WCWDXBQESA-N. The full InChI is InChI=1S/C22H28N2O2/c1-3-22(25)26-17-7-5-4-6-8-19-11-15-21(16-12-19)24-23-20-13-9-18(2)10-14-20/h9-16H,3-8,17H2,1-2H3/b24-23+.
What are the key properties of 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate?
6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate has a molecular weight of 352.48 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl propanoate is sourced from PubChem (CID 101128310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).