[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate

C44H64N2O2 — CID 102425089

IUPAC[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc(/N=N/c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2)cc1
InChIInChI=1S/C44H64N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-39-28-32-41(33-29-39)45-46-42-34-36-43(37-35-42)48-44(47)40-30-26-38(27-31-40)24-22-6-4-2/h26-37H,3-25H2,1-2H3/b46-45+
InChIKeyNNTZSIILGDEYMU-XVIFHXHVSA-N
MW653.01 g/mol
LogP14.64
Rot. Bonds27

About [4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate

[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate (PubChem CID 102425089) has the molecular formula C44H64N2O2 and a molecular weight of 653.01 g/mol. Its IUPAC name is [4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
PubChem CID102425089
Molecular FormulaC44H64N2O2
Molecular Weight653.01 g/mol
Exact Mass652.50
IUPAC Name[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
SMILESCCCCCCCCCCCCCCCCCCCCc1ccc(/N=N/c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2)cc1
InChIInChI=1S/C44H64N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-39-28-32-41(33-29-39)45-46-42-34-36-43(37-35-42)48-44(47)40-30-26-38(27-31-40)24-22-6-4-2/h26-37H,3-25H2,1-2H3/b46-45+
InChIKeyNNTZSIILGDEYMU-XVIFHXHVSA-N
XLogP14.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.01
LogP ≤ 514.64
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
phenyl 4-octadecylbenzoate
CID 23321542
(4-heptylphenyl) 4-hexanoylbenzoate
CID 86135918

Frequently Asked Questions

What is the IUPAC name of [4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate?
The IUPAC name of [4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate (CID 102425089) is [4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate.
What is the SMILES notation for [4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate?
The canonical SMILES for [4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate is CCCCCCCCCCCCCCCCCCCCc1ccc(/N=N/c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate?
The InChIKey is NNTZSIILGDEYMU-XVIFHXHVSA-N. The full InChI is InChI=1S/C44H64N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-39-28-32-41(33-29-39)45-46-42-34-36-43(37-35-42)48-44(47)40-30-26-38(27-31-40)24-22-6-4-2/h26-37H,3-25H2,1-2H3/b46-45+.
What are the key properties of [4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate?
[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate has a molecular weight of 653.01 g/mol, XLogP of 14.64, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate is sourced from PubChem (CID 102425089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).