[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate

C35H36F2N4O3 — CID 132552787

IUPAC[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc(/N=N/c4ccccc4F)cc3F)cc2)cc1
InChIInChI=1S/C35H36F2N4O3/c1-2-3-4-5-6-7-8-11-24-43-30-21-18-28(19-22-30)39-38-27-16-14-26(15-17-27)35(42)44-34-23-20-29(25-32(34)37)40-41-33-13-10-9-12-31(33)36/h9-10,12-23,25H,2-8,11,24H2,1H3/b39-38+,41-40+
InChIKeyXIOXKWVEUWGFMG-VJETXLNASA-N
MW598.69 g/mol
LogP11.53
Rot. Bonds16

About [2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate

[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate (PubChem CID 132552787) has the molecular formula C35H36F2N4O3 and a molecular weight of 598.69 g/mol. Its IUPAC name is [2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate
PubChem CID132552787
Molecular FormulaC35H36F2N4O3
Molecular Weight598.69 g/mol
Exact Mass598.28
IUPAC Name[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc(/N=N/c4ccccc4F)cc3F)cc2)cc1
InChIInChI=1S/C35H36F2N4O3/c1-2-3-4-5-6-7-8-11-24-43-30-21-18-28(19-22-30)39-38-27-16-14-26(15-17-27)35(42)44-34-23-20-29(25-32(34)37)40-41-33-13-10-9-12-31(33)36/h9-10,12-23,25H,2-8,11,24H2,1H3/b39-38+,41-40+
InChIKeyXIOXKWVEUWGFMG-VJETXLNASA-N
XLogP11.53
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
(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-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
(2-fluorophenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042846
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate?
The IUPAC name of [2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate (CID 132552787) is [2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for [2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate?
The canonical SMILES for [2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate is CCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc(/N=N/c4ccccc4F)cc3F)cc2)cc1.
What is the InChIKey of [2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate?
The InChIKey is XIOXKWVEUWGFMG-VJETXLNASA-N. The full InChI is InChI=1S/C35H36F2N4O3/c1-2-3-4-5-6-7-8-11-24-43-30-21-18-28(19-22-30)39-38-27-16-14-26(15-17-27)35(42)44-34-23-20-29(25-32(34)37)40-41-33-13-10-9-12-31(33)36/h9-10,12-23,25H,2-8,11,24H2,1H3/b39-38+,41-40+.
What are the key properties of [2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate?
[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate has a molecular weight of 598.69 g/mol, XLogP of 11.53, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 132552787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).