[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate

C61H78N2O8 — CID 102582644

IUPAC[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C61H78N2O8/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-47-68-55-44-38-53(39-45-55)63-62-52-36-30-49(31-37-52)60(65)70-57-28-27-29-58(48-57)71-61(66)51-34-42-56(43-35-51)69-59(64)50-32-40-54(41-33-50)67-46-25-23-21-19-14-12-10-8-6-4-2/h27-45,48H,3-26,46-47H2,1-2H3/b63-62+
InChIKeyKLSPLNOMFFQTCT-DYJPEZSASA-N
MW967.30 g/mol
LogP17.92
Rot. Bonds36

About [3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate

[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate (PubChem CID 102582644) has the molecular formula C61H78N2O8 and a molecular weight of 967.30 g/mol. Its IUPAC name is [3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
PubChem CID102582644
Molecular FormulaC61H78N2O8
Molecular Weight967.30 g/mol
Exact Mass966.58
IUPAC Name[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C61H78N2O8/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-47-68-55-44-38-53(39-45-55)63-62-52-36-30-49(31-37-52)60(65)70-57-28-27-29-58(48-57)71-61(66)51-34-42-56(43-35-51)69-59(64)50-32-40-54(41-33-50)67-46-25-23-21-19-14-12-10-8-6-4-2/h27-45,48H,3-26,46-47H2,1-2H3/b63-62+
InChIKeyKLSPLNOMFFQTCT-DYJPEZSASA-N
XLogP17.92
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.30
LogP ≤ 517.92
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-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 122213967
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate?
The IUPAC name of [3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate (CID 102582644) is [3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for [3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate?
The canonical SMILES for [3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate is CCCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate?
The InChIKey is KLSPLNOMFFQTCT-DYJPEZSASA-N. The full InChI is InChI=1S/C61H78N2O8/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-47-68-55-44-38-53(39-45-55)63-62-52-36-30-49(31-37-52)60(65)70-57-28-27-29-58(48-57)71-61(66)51-34-42-56(43-35-51)69-59(64)50-32-40-54(41-33-50)67-46-25-23-21-19-14-12-10-8-6-4-2/h27-45,48H,3-26,46-47H2,1-2H3/b63-62+.
What are the key properties of [3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate?
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate has a molecular weight of 967.30 g/mol, XLogP of 17.92, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 102582644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).