7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate

C36H47N5O5 — CID 174198662

IUPAC7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate
SMILESCCCC(=O)OCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(CC)CCOC(=O)CC)cc3)cc2)cc1
InChIInChI=1S/C36H47N5O5/c1-4-12-36(43)45-27-11-9-7-8-10-26-44-34-23-19-32(20-24-34)40-38-30-15-13-29(14-16-30)37-39-31-17-21-33(22-18-31)41(6-3)25-28-46-35(42)5-2/h13-24H,4-12,25-28H2,1-3H3/b39-37+,40-38+
InChIKeyMVBIRWRBFVZTER-HVMBLDELSA-N
MW629.80 g/mol
LogP9.97
Rot. Bonds21

About 7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate

7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate (PubChem CID 174198662) has the molecular formula C36H47N5O5 and a molecular weight of 629.80 g/mol. Its IUPAC name is 7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate.

Molecular Properties

Compound Name7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate
PubChem CID174198662
Molecular FormulaC36H47N5O5
Molecular Weight629.80 g/mol
Exact Mass629.36
IUPAC Name7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate
SMILESCCCC(=O)OCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(CC)CCOC(=O)CC)cc3)cc2)cc1
InChIInChI=1S/C36H47N5O5/c1-4-12-36(43)45-27-11-9-7-8-10-26-44-34-23-19-32(20-24-34)40-38-30-15-13-29(14-16-30)37-39-31-17-21-33(22-18-31)41(6-3)25-28-46-35(42)5-2/h13-24H,4-12,25-28H2,1-3H3/b39-37+,40-38+
InChIKeyMVBIRWRBFVZTER-HVMBLDELSA-N
XLogP9.97
TPSA114.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

8-[4-[[4-[[4-[bis(2-methoxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]octyl propanoate
CID 166512691
2-[4-[[4-[[4-(9-acetyloxynonoxy)phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl propanoate
CID 164806359
2-[N-ethyl-4-[[4-(2-methoxyethoxy)phenyl]diazenyl]anilino]ethanol
CID 21022593
6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate
CID 168837449
5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 167376064
4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
CID 130352027
9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate
CID 157055188
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate
CID 156628724
[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
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate?
The IUPAC name of 7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate (CID 174198662) is 7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate.
What is the SMILES notation for 7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate?
The canonical SMILES for 7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate is CCCC(=O)OCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N(CC)CCOC(=O)CC)cc3)cc2)cc1.
What is the InChIKey of 7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate?
The InChIKey is MVBIRWRBFVZTER-HVMBLDELSA-N. The full InChI is InChI=1S/C36H47N5O5/c1-4-12-36(43)45-27-11-9-7-8-10-26-44-34-23-19-32(20-24-34)40-38-30-15-13-29(14-16-30)37-39-31-17-21-33(22-18-31)41(6-3)25-28-46-35(42)5-2/h13-24H,4-12,25-28H2,1-3H3/b39-37+,40-38+.
What are the key properties of 7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate?
7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate has a molecular weight of 629.80 g/mol, XLogP of 9.97, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate is sourced from PubChem (CID 174198662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).