4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate

C38H42N4O6 — CID 102178848

IUPAC4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
SMILESCCCCOc1ccc(/N=N/c2ccc(C(=O)OCCCCOC(=O)c3ccc(/N=N/c4ccc(OCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H42N4O6/c1-3-5-25-45-35-21-17-33(18-22-35)41-39-31-13-9-29(10-14-31)37(43)47-27-7-8-28-48-38(44)30-11-15-32(16-12-30)40-42-34-19-23-36(24-20-34)46-26-6-4-2/h9-24H,3-8,25-28H2,1-2H3/b41-39+,42-40+
InChIKeyUJERQDVKFVOOGC-LMXNTIJMSA-N
MW650.78 g/mol
LogP10.67
Rot. Bonds19

About 4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate

4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate (PubChem CID 102178848) has the molecular formula C38H42N4O6 and a molecular weight of 650.78 g/mol. Its IUPAC name is 4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
PubChem CID102178848
Molecular FormulaC38H42N4O6
Molecular Weight650.78 g/mol
Exact Mass650.31
IUPAC Name4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
SMILESCCCCOc1ccc(/N=N/c2ccc(C(=O)OCCCCOC(=O)c3ccc(/N=N/c4ccc(OCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H42N4O6/c1-3-5-25-45-35-21-17-33(18-22-35)41-39-31-13-9-29(10-14-31)37(43)47-27-7-8-28-48-38(44)30-11-15-32(16-12-30)40-42-34-19-23-36(24-20-34)46-26-6-4-2/h9-24H,3-8,25-28H2,1-2H3/b41-39+,42-40+
InChIKeyUJERQDVKFVOOGC-LMXNTIJMSA-N
XLogP10.67
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
CID 101028822
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244985
propyl 4-butoxybenzoate
CID 43389566
butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate
CID 15503762
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
4-(4-pentoxybenzoyl)oxybutanoic acid
CID 126733134

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate?
The IUPAC name of 4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate (CID 102178848) is 4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for 4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate?
The canonical SMILES for 4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate is CCCCOc1ccc(/N=N/c2ccc(C(=O)OCCCCOC(=O)c3ccc(/N=N/c4ccc(OCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate?
The InChIKey is UJERQDVKFVOOGC-LMXNTIJMSA-N. The full InChI is InChI=1S/C38H42N4O6/c1-3-5-25-45-35-21-17-33(18-22-35)41-39-31-13-9-29(10-14-31)37(43)47-27-7-8-28-48-38(44)30-11-15-32(16-12-30)40-42-34-19-23-36(24-20-34)46-26-6-4-2/h9-24H,3-8,25-28H2,1-2H3/b41-39+,42-40+.
What are the key properties of 4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate?
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate has a molecular weight of 650.78 g/mol, XLogP of 10.67, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 102178848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).