[4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate

C42H50N2O8 — CID 102016300

IUPAC[4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC(=O)c4ccc(OCCCC)cc4)c(OCCCC)c3OCCCC)cc2)cc1
InChIInChI=1S/C42H50N2O8/c1-5-9-27-47-34-19-13-31(14-20-34)41(45)51-36-23-17-33(18-24-36)43-44-37-25-26-38(40(50-30-12-8-4)39(37)49-29-11-7-3)52-42(46)32-15-21-35(22-16-32)48-28-10-6-2/h13-26H,5-12,27-30H2,1-4H3/b44-43+
InChIKeyJERHHPHMOOOKDZ-VGFSZAGXSA-N
MW710.87 g/mol
LogP11.26
Rot. Bonds22

About [4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate

[4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate (PubChem CID 102016300) has the molecular formula C42H50N2O8 and a molecular weight of 710.87 g/mol. Its IUPAC name is [4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate
PubChem CID102016300
Molecular FormulaC42H50N2O8
Molecular Weight710.87 g/mol
Exact Mass710.36
IUPAC Name[4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC(=O)c4ccc(OCCCC)cc4)c(OCCCC)c3OCCCC)cc2)cc1
InChIInChI=1S/C42H50N2O8/c1-5-9-27-47-34-19-13-31(14-20-34)41(45)51-36-23-17-33(18-24-36)43-44-37-25-26-38(40(50-30-12-8-4)39(37)49-29-11-7-3)52-42(46)32-15-21-35(22-16-32)48-28-10-6-2/h13-26H,5-12,27-30H2,1-4H3/b44-43+
InChIKeyJERHHPHMOOOKDZ-VGFSZAGXSA-N
XLogP11.26
TPSA114.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 511.26
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate
CID 102212815
[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-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
CID 100997085
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643

Frequently Asked Questions

What is the IUPAC name of [4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate (CID 102016300) is [4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC(=O)c4ccc(OCCCC)cc4)c(OCCCC)c3OCCCC)cc2)cc1.
What is the InChIKey of [4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate?
The InChIKey is JERHHPHMOOOKDZ-VGFSZAGXSA-N. The full InChI is InChI=1S/C42H50N2O8/c1-5-9-27-47-34-19-13-31(14-20-34)41(45)51-36-23-17-33(18-24-36)43-44-37-25-26-38(40(50-30-12-8-4)39(37)49-29-11-7-3)52-42(46)32-15-21-35(22-16-32)48-28-10-6-2/h13-26H,5-12,27-30H2,1-4H3/b44-43+.
What are the key properties of [4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate?
[4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate has a molecular weight of 710.87 g/mol, XLogP of 11.26, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 102016300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).