ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate

C30H40N4O3 — CID 101030018

IUPACethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate
SMILESC=CCCCCCCCCC(=O)N1CCN(c2ccc(/N=N/c3ccc(C(=O)OCC)cc3)cc2)CC1
InChIInChI=1S/C30H40N4O3/c1-3-5-6-7-8-9-10-11-12-29(35)34-23-21-33(22-24-34)28-19-17-27(18-20-28)32-31-26-15-13-25(14-16-26)30(36)37-4-2/h3,13-20H,1,4-12,21-24H2,2H3/b32-31+
InChIKeyPIZBJYOQNUTBLI-QNEJGDQOSA-N
MW504.68 g/mol
LogP7.23
Rot. Bonds14

About ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate

ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate (PubChem CID 101030018) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate
PubChem CID101030018
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Nameethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate
SMILESC=CCCCCCCCCC(=O)N1CCN(c2ccc(/N=N/c3ccc(C(=O)OCC)cc3)cc2)CC1
InChIInChI=1S/C30H40N4O3/c1-3-5-6-7-8-9-10-11-12-29(35)34-23-21-33(22-24-34)28-19-17-27(18-20-28)32-31-26-15-13-25(14-16-26)30(36)37-4-2/h3,13-20H,1,4-12,21-24H2,2H3/b32-31+
InChIKeyPIZBJYOQNUTBLI-QNEJGDQOSA-N
XLogP7.23
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 57.23
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate
CID 102416228
ethyl 7-[4-(4-chlorophenyl)piperazin-1-yl]-7-oxoheptanoate
CID 57439165
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-[(4-but-3-enoxyphenyl)diazenyl]benzoate
CID 165352761
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]benzoate
CID 110672918
hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 157055186
pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292
ethyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17469283
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate (CID 101030018) is ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate is C=CCCCCCCCCC(=O)N1CCN(c2ccc(/N=N/c3ccc(C(=O)OCC)cc3)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate?
The InChIKey is PIZBJYOQNUTBLI-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-3-5-6-7-8-9-10-11-12-29(35)34-23-21-33(22-24-34)28-19-17-27(18-20-28)32-31-26-15-13-25(14-16-26)30(36)37-4-2/h3,13-20H,1,4-12,21-24H2,2H3/b32-31+.
What are the key properties of ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate?
ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate has a molecular weight of 504.68 g/mol, XLogP of 7.23, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate is sourced from PubChem (CID 101030018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).