[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate

C50H66N2O6 — CID 102113240

IUPAC[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3cccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)c3)cc2)cc1
InChIInChI=1S/C50H66N2O6/c1-3-5-7-9-11-13-15-17-19-21-38-55-45-32-26-41(27-33-45)49(53)57-47-36-30-43(31-37-47)51-52-44-24-23-25-48(40-44)58-50(54)42-28-34-46(35-29-42)56-39-22-20-18-16-14-12-10-8-6-4-2/h23-37,40H,3-22,38-39H2,1-2H3/b52-51+
InChIKeyOGSRIRSPDMBULI-WYYOLBRMSA-N
MW791.09 g/mol
LogP15.14
Rot. Bonds30

About [4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate

[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate (PubChem CID 102113240) has the molecular formula C50H66N2O6 and a molecular weight of 791.09 g/mol. Its IUPAC name is [4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
PubChem CID102113240
Molecular FormulaC50H66N2O6
Molecular Weight791.09 g/mol
Exact Mass790.49
IUPAC Name[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3cccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)c3)cc2)cc1
InChIInChI=1S/C50H66N2O6/c1-3-5-7-9-11-13-15-17-19-21-38-55-45-32-26-41(27-33-45)49(53)57-47-36-30-43(31-37-47)51-52-44-24-23-25-48(40-44)58-50(54)42-28-34-46(35-29-42)56-39-22-20-18-16-14-12-10-8-6-4-2/h23-37,40H,3-22,38-39H2,1-2H3/b52-51+
InChIKeyOGSRIRSPDMBULI-WYYOLBRMSA-N
XLogP15.14
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.09
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 122213967
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[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-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate (CID 102113240) is [4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3cccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate?
The InChIKey is OGSRIRSPDMBULI-WYYOLBRMSA-N. The full InChI is InChI=1S/C50H66N2O6/c1-3-5-7-9-11-13-15-17-19-21-38-55-45-32-26-41(27-33-45)49(53)57-47-36-30-43(31-37-47)51-52-44-24-23-25-48(40-44)58-50(54)42-28-34-46(35-29-42)56-39-22-20-18-16-14-12-10-8-6-4-2/h23-37,40H,3-22,38-39H2,1-2H3/b52-51+.
What are the key properties of [4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate?
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate has a molecular weight of 791.09 g/mol, XLogP of 15.14, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 102113240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).