4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate

C31H47N3O3 — CID 130352027

IUPAC4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCCN(CC)c1ccc(/N=N/c2ccc(OCCCCOC(=O)C(CC(C)(C)C)C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H47N3O3/c1-9-34(10-2)26-17-13-24(14-18-26)32-33-25-15-19-27(20-16-25)36-21-11-12-22-37-29(35)28(31(6,7)8)23-30(3,4)5/h13-20,28H,9-12,21-23H2,1-8H3/b33-32+
InChIKeyJEVOZEVCDCIJCT-ULIFNZDWSA-N
MW509.74 g/mol
LogP8.75
Rot. Bonds13

About 4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate

4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 130352027) has the molecular formula C31H47N3O3 and a molecular weight of 509.74 g/mol. Its IUPAC name is 4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID130352027
Molecular FormulaC31H47N3O3
Molecular Weight509.74 g/mol
Exact Mass509.36
IUPAC Name4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCCN(CC)c1ccc(/N=N/c2ccc(OCCCCOC(=O)C(CC(C)(C)C)C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H47N3O3/c1-9-34(10-2)26-17-13-24(14-18-26)32-33-25-15-19-27(20-16-25)36-21-11-12-22-37-29(35)28(31(6,7)8)23-30(3,4)5/h13-20,28H,9-12,21-23H2,1-8H3/b33-32+
InChIKeyJEVOZEVCDCIJCT-ULIFNZDWSA-N
XLogP8.75
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 121289449
7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate
CID 174198662
8-[4-[[4-[[4-[bis(2-methoxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]octyl propanoate
CID 166512691
6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 146434282
2-[N-ethyl-4-[[4-(2-methoxyethoxy)phenyl]diazenyl]anilino]ethanol
CID 21022593
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
CID 156628714
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059
2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate
CID 164806359
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
4-[(4-butoxyphenyl)diazenyl]aniline
CID 3684446

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate (CID 130352027) is 4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate is CCN(CC)c1ccc(/N=N/c2ccc(OCCCCOC(=O)C(CC(C)(C)C)C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is JEVOZEVCDCIJCT-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H47N3O3/c1-9-34(10-2)26-17-13-24(14-18-26)32-33-25-15-19-27(20-16-25)36-21-11-12-22-37-29(35)28(31(6,7)8)23-30(3,4)5/h13-20,28H,9-12,21-23H2,1-8H3/b33-32+.
What are the key properties of 4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate?
4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 509.74 g/mol, XLogP of 8.75, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 130352027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).