6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate

C24H32N2O2 — CID 153456344

IUPAC6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCc1ccc(/N=N/c2ccc(C)cc2)cc1
InChIInChI=1S/C24H32N2O2/c1-4-20(3)24(27)28-18-8-6-5-7-9-21-12-16-23(17-13-21)26-25-22-14-10-19(2)11-15-22/h10-17,20H,4-9,18H2,1-3H3/b26-25+
InChIKeyOKANUCJRGSHRIK-OCEACIFDSA-N
MW380.53 g/mol
LogP7.10
Rot. Bonds11

About 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate

6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate (PubChem CID 153456344) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate.

Molecular Properties

Compound Name6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate
PubChem CID153456344
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCc1ccc(/N=N/c2ccc(C)cc2)cc1
InChIInChI=1S/C24H32N2O2/c1-4-20(3)24(27)28-18-8-6-5-7-9-21-12-16-23(17-13-21)26-25-22-14-10-19(2)11-15-22/h10-17,20H,4-9,18H2,1-3H3/b26-25+
InChIKeyOKANUCJRGSHRIK-OCEACIFDSA-N
XLogP7.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 57.10
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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Related Compounds

Benzenepropanoic acid, 4-(3-butyl-3-methyl-1-triazenyl)-, ethyl ester
CID 64864
Ethyl 4-{4-[(1e)-3,3-dimethyltriaz-1-en-1-yl]phenyl}butanoate
CID 255277
Benzeneacetic acid, 4-amino-alpha-ethyl-alpha-phenyl-, ethyl ester
CID 3046178
Ethyl 5-(4-aminophenyl)-2-phenylpentanoate
CID 53238116
Ethyl 4-(4-aminophenyl)-2-phenylbutanoate
CID 53238118
Ethyl 5-(3-azidophenyl)-2-phenylpentanoate
CID 53238119
Ethyl 5-(4-azidophenyl)-2-phenylpentanoate
CID 53238346
Ethyl 4-(3-azidophenyl)-2-phenylbutanoate
CID 53238347
Ethyl 4-(4-azidophenyl)-2-phenylbutanoate
CID 53238348
Oxepan-2-one--1,1'-methylenebis(4-isocyanatobenzene) (1/1)
CID 168598
[3-[4-(Trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]diazenyl]propyl] acetate
CID 11847398
[3-(4-Fluorophenyl)-2-[(4-fluorophenyl)diazenyl]-2-methylpropyl] acetate
CID 101867443

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate?
The IUPAC name of 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate (CID 153456344) is 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate.
What is the SMILES notation for 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate?
The canonical SMILES for 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCc1ccc(/N=N/c2ccc(C)cc2)cc1.
What is the InChIKey of 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate?
The InChIKey is OKANUCJRGSHRIK-OCEACIFDSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-4-20(3)24(27)28-18-8-6-5-7-9-21-12-16-23(17-13-21)26-25-22-14-10-19(2)11-15-22/h10-17,20H,4-9,18H2,1-3H3/b26-25+.
What are the key properties of 6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate?
6-[4-[(4-methylphenyl)diazenyl]phenyl]hexyl 2-methylbutanoate has a molecular weight of 380.53 g/mol, XLogP of 7.10, 11 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 2-methylbutanoate is sourced from PubChem (CID 153456344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).