hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate

C30H35N5O2 — CID 157055186

IUPAChexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
SMILESCCCCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C30H35N5O2/c1-2-3-4-8-23-37-30(36)24-9-11-25(12-10-24)31-32-26-13-15-27(16-14-26)33-34-28-17-19-29(20-18-28)35-21-6-5-7-22-35/h9-20H,2-8,21-23H2,1H3/b32-31+,34-33+
InChIKeyWXOQGKXVWHPTPY-HSBKYFPUSA-N
MW497.64 g/mol
LogP9.24
Rot. Bonds11

About hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate

hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate (PubChem CID 157055186) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namehexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
PubChem CID157055186
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Namehexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
SMILESCCCCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C30H35N5O2/c1-2-3-4-8-23-37-30(36)24-9-11-25(12-10-24)31-32-26-13-15-27(16-14-26)33-34-28-17-19-29(20-18-28)35-21-6-5-7-22-35/h9-20H,2-8,21-23H2,1H3/b32-31+,34-33+
InChIKeyWXOQGKXVWHPTPY-HSBKYFPUSA-N
XLogP9.24
TPSA78.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
CID 21178229
hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate
CID 22973680
butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate
CID 129101773
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoic acid
CID 129101829
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate
CID 102416228

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
The IUPAC name of hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate (CID 157055186) is hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate.
What is the SMILES notation for hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
The canonical SMILES for hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate is CCCCCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
The InChIKey is WXOQGKXVWHPTPY-HSBKYFPUSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-2-3-4-8-23-37-30(36)24-9-11-25(12-10-24)31-32-26-13-15-27(16-14-26)33-34-28-17-19-29(20-18-28)35-21-6-5-7-22-35/h9-20H,2-8,21-23H2,1H3/b32-31+,34-33+.
What are the key properties of hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate?
hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate has a molecular weight of 497.64 g/mol, XLogP of 9.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate is sourced from PubChem (CID 157055186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).