[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate

C39H54N2O4 — CID 102441423

IUPAC[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H54N2O4/c1-3-5-7-9-11-12-13-14-16-18-31-43-36-25-19-33(20-26-36)39(42)45-38-29-23-35(24-30-38)41-40-34-21-27-37(28-22-34)44-32-17-15-10-8-6-4-2/h19-30H,3-18,31-32H2,1-2H3/b41-40+
InChIKeyYYCSLCHBHNHPNH-CDJCAARLSA-N
MW614.87 g/mol
LogP12.36
Rot. Bonds24

About [4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate

[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate (PubChem CID 102441423) has the molecular formula C39H54N2O4 and a molecular weight of 614.87 g/mol. Its IUPAC name is [4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
PubChem CID102441423
Molecular FormulaC39H54N2O4
Molecular Weight614.87 g/mol
Exact Mass614.41
IUPAC Name[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C39H54N2O4/c1-3-5-7-9-11-12-13-14-16-18-31-43-36-25-19-33(20-26-36)39(42)45-38-29-23-35(24-30-38)41-40-34-21-27-37(28-22-34)44-32-17-15-10-8-6-4-2/h19-30H,3-18,31-32H2,1-2H3/b41-40+
InChIKeyYYCSLCHBHNHPNH-CDJCAARLSA-N
XLogP12.36
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 512.36
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
CID 100997085
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of [4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate (CID 102441423) is [4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate?
The InChIKey is YYCSLCHBHNHPNH-CDJCAARLSA-N. The full InChI is InChI=1S/C39H54N2O4/c1-3-5-7-9-11-12-13-14-16-18-31-43-36-25-19-33(20-26-36)39(42)45-38-29-23-35(24-30-38)41-40-34-21-27-37(28-22-34)44-32-17-15-10-8-6-4-2/h19-30H,3-18,31-32H2,1-2H3/b41-40+.
What are the key properties of [4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate?
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate has a molecular weight of 614.87 g/mol, XLogP of 12.36, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 102441423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).