heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate

C34H36FN7O2 — CID 164843023

IUPACheptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
SMILESCCCCCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)c(F)c2)cc1
InChIInChI=1S/C34H36FN7O2/c1-4-5-6-7-8-23-44-34(43)25-9-11-26(12-10-25)38-40-30-19-22-33(32(35)24-30)41-39-28-15-13-27(14-16-28)36-37-29-17-20-31(21-18-29)42(2)3/h9-22,24H,4-8,23H2,1-3H3/b37-36+,40-38+,41-39+
InChIKeyWFVKTRDTORBBNL-ITEZJMJWSA-N
MW593.71 g/mol
LogP11.27
Rot. Bonds14

About heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate

heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate (PubChem CID 164843023) has the molecular formula C34H36FN7O2 and a molecular weight of 593.71 g/mol. Its IUPAC name is heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate.

Molecular Properties

Compound Nameheptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
PubChem CID164843023
Molecular FormulaC34H36FN7O2
Molecular Weight593.71 g/mol
Exact Mass593.29
IUPAC Nameheptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
SMILESCCCCCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)c(F)c2)cc1
InChIInChI=1S/C34H36FN7O2/c1-4-5-6-7-8-23-44-34(43)25-9-11-26(12-10-25)38-40-30-19-22-33(32(35)24-30)41-39-28-15-13-27(14-16-28)36-37-29-17-20-31(21-18-29)42(2)3/h9-22,24H,4-8,23H2,1-3H3/b37-36+,40-38+,41-39+
InChIKeyWFVKTRDTORBBNL-ITEZJMJWSA-N
XLogP11.27
TPSA103.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

nitrous acid;octyl 4-(dimethylamino)benzoate
CID 174402955
[4-[[4-(diethylamino)phenyl]diazenyl]-2-fluorophenyl] 4-octoxybenzoate;(2-fluoro-4-octoxyphenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate;(3-fluoro-4-octoxyphenyl) 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate;hexyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]-2-fluorophenyl]benzoate;hexyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]-3-fluorophenyl]benzoate;hexyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2-fluorobenzoate;hexyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-fluorobenzoate
CID 167574875
butyl 4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2,6-difluorobenzoate
CID 164843003
4-O-[4-[[4-(dimethylamino)phenyl]diazenyl]-3-fluorophenyl] 1-O-(4-ethoxycarbonylphenyl) benzene-1,4-dicarboxylate;1-O-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]-3-methylphenyl]phenyl] 4-O-ethyl 2-fluorobenzene-1,4-dicarboxylate;[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl] 3-fluoro-4-(4-octoxyphenyl)benzoate;ethyl 4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]-3-fluorobenzoyl]oxyphenyl]-3-fluorobenzoate;ethyl 4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenoxy]carbonylphenyl]-3-fluorobenzoate;[3-fluoro-4-(4-octoxyphenyl)phenyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 167648356
3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 100943241
4-[[2-fluoro-4-[(E)-2-(4-octoxyphenyl)ethenyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 164842946
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate
CID 132552787
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
tetradecyl 3,4-difluorobenzoate
CID 91717371

Frequently Asked Questions

What is the IUPAC name of heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate?
The IUPAC name of heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate (CID 164843023) is heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate.
What is the SMILES notation for heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate?
The canonical SMILES for heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate is CCCCCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)c(F)c2)cc1.
What is the InChIKey of heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate?
The InChIKey is WFVKTRDTORBBNL-ITEZJMJWSA-N. The full InChI is InChI=1S/C34H36FN7O2/c1-4-5-6-7-8-23-44-34(43)25-9-11-26(12-10-25)38-40-30-19-22-33(32(35)24-30)41-39-28-15-13-27(14-16-28)36-37-29-17-20-31(21-18-29)42(2)3/h9-22,24H,4-8,23H2,1-3H3/b37-36+,40-38+,41-39+.
What are the key properties of heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate?
heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate has a molecular weight of 593.71 g/mol, XLogP of 11.27, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate is sourced from PubChem (CID 164843023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).