butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate

C27H35ClN4O3 — CID 102416228

IUPACbutyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate
SMILESCCCCCC(=O)N1CCN(c2ccc(/N=N/c3ccc(C(=O)OCCCC)cc3)c(Cl)c2)CC1
InChIInChI=1S/C27H35ClN4O3/c1-3-5-7-8-26(33)32-17-15-31(16-18-32)23-13-14-25(24(28)20-23)30-29-22-11-9-21(10-12-22)27(34)35-19-6-4-2/h9-14,20H,3-8,15-19H2,1-2H3/b30-29+
InChIKeyYJIWWRKFIMUHHM-QVIHXGFCSA-N
MW499.06 g/mol
LogP6.94
Rot. Bonds11

About butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate

butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate (PubChem CID 102416228) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate
PubChem CID102416228
Molecular FormulaC27H35ClN4O3
Molecular Weight499.06 g/mol
Exact Mass498.24
IUPAC Namebutyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate
SMILESCCCCCC(=O)N1CCN(c2ccc(/N=N/c3ccc(C(=O)OCCCC)cc3)c(Cl)c2)CC1
InChIInChI=1S/C27H35ClN4O3/c1-3-5-7-8-26(33)32-17-15-31(16-18-32)23-13-14-25(24(28)20-23)30-29-22-11-9-21(10-12-22)27(34)35-19-6-4-2/h9-14,20H,3-8,15-19H2,1-2H3/b30-29+
InChIKeyYJIWWRKFIMUHHM-QVIHXGFCSA-N
XLogP6.94
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292
hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 157055186
ethyl 4-(4-pentanoylpiperazin-1-yl)benzoate
CID 110672913
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
ethyl 4-[[4-(4-undec-10-enoylpiperazin-1-yl)phenyl]diazenyl]benzoate
CID 101030018
butyl 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]benzoate
CID 13135953
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
butyl 4-[[2-[(4-pyrrolidin-1-ylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoate
CID 129101773
5-butoxy-2-[[4-[4-[4-[(4-butoxy-2-hydroxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazenyl]phenol;(4-butoxy-2-chlorophenyl)-[4-[4-[4-[(4-butoxy-2-chlorophenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene;4-[3-chloro-4-[[4-[4-[4-[[2-chloro-4-(4-hydroxybutoxy)phenyl]diazenyl]phenyl]piperazin-1-yl]phenyl]diazenyl]phenoxy]butan-1-ol;(4-hexoxyphenyl)-[4-[4-[4-[(4-hexoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene;4-[4-[[4-[4-[4-[[4-(4-hydroxybutoxy)phenyl]diazenyl]phenyl]piperazin-1-yl]phenyl]diazenyl]phenoxy]butan-1-ol
CID 159672556
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate?
The IUPAC name of butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate (CID 102416228) is butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate.
What is the SMILES notation for butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate?
The canonical SMILES for butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate is CCCCCC(=O)N1CCN(c2ccc(/N=N/c3ccc(C(=O)OCCCC)cc3)c(Cl)c2)CC1.
What is the InChIKey of butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate?
The InChIKey is YJIWWRKFIMUHHM-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H35ClN4O3/c1-3-5-7-8-26(33)32-17-15-31(16-18-32)23-13-14-25(24(28)20-23)30-29-22-11-9-21(10-12-22)27(34)35-19-6-4-2/h9-14,20H,3-8,15-19H2,1-2H3/b30-29+.
What are the key properties of butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate?
butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate has a molecular weight of 499.06 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-chloro-4-(4-hexanoylpiperazin-1-yl)phenyl]diazenyl]benzoate is sourced from PubChem (CID 102416228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).