[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate

C48H54N4O6 — CID 101088132

IUPAC[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccccc3OC(=O)c3ccc(/N=N/c4ccc(OCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H54N4O6/c1-3-5-7-9-11-15-35-55-43-31-27-41(28-32-43)51-49-39-23-19-37(20-24-39)47(53)57-45-17-13-14-18-46(45)58-48(54)38-21-25-40(26-22-38)50-52-42-29-33-44(34-30-42)56-36-16-12-10-8-6-4-2/h13-14,17-34H,3-12,15-16,35-36H2,1-2H3/b51-49+,52-50+
InChIKeyYTHMLXCARHNRIA-BILXIUEVSA-N
MW782.98 g/mol
LogP14.43
Rot. Bonds24

About [2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate

[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate (PubChem CID 101088132) has the molecular formula C48H54N4O6 and a molecular weight of 782.98 g/mol. Its IUPAC name is [2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
PubChem CID101088132
Molecular FormulaC48H54N4O6
Molecular Weight782.98 g/mol
Exact Mass782.40
IUPAC Name[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
SMILESCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccccc3OC(=O)c3ccc(/N=N/c4ccc(OCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H54N4O6/c1-3-5-7-9-11-15-35-55-43-31-27-41(28-32-43)51-49-39-23-19-37(20-24-39)47(53)57-45-17-13-14-18-46(45)58-48(54)38-21-25-40(26-22-38)50-52-42-29-33-44(34-30-42)56-36-16-12-10-8-6-4-2/h13-14,17-34H,3-12,15-16,35-36H2,1-2H3/b51-49+,52-50+
InChIKeyYTHMLXCARHNRIA-BILXIUEVSA-N
XLogP14.43
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.98
LogP ≤ 514.43
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'}

Analyze [2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate with MolForge

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Related Compounds

[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
(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
[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate
CID 132552787
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate?
The IUPAC name of [2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate (CID 101088132) is [2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for [2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate?
The canonical SMILES for [2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate is CCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccccc3OC(=O)c3ccc(/N=N/c4ccc(OCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate?
The InChIKey is YTHMLXCARHNRIA-BILXIUEVSA-N. The full InChI is InChI=1S/C48H54N4O6/c1-3-5-7-9-11-15-35-55-43-31-27-41(28-32-43)51-49-39-23-19-37(20-24-39)47(53)57-45-17-13-14-18-46(45)58-48(54)38-21-25-40(26-22-38)50-52-42-29-33-44(34-30-42)56-36-16-12-10-8-6-4-2/h13-14,17-34H,3-12,15-16,35-36H2,1-2H3/b51-49+,52-50+.
What are the key properties of [2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate?
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate has a molecular weight of 782.98 g/mol, XLogP of 14.43, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 101088132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).