6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate

C65H79FO14 — CID 20724362

IUPAC6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CCOOCCCCCCOc1ccc(COOCCCCCCOc2ccc(COOc3ccc(C#Cc4ccc(OCCCCCCOC(=O)c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)cc3F)cc2)cc1
InChIInChI=1S/C65H79FO14/c1-3-41-75-76-48-19-11-9-15-43-70-59-34-25-55(26-35-59)51-78-77-49-20-12-10-16-44-71-60-36-27-56(28-37-60)52-79-80-63-40-29-54(50-62(63)66)22-21-53-23-32-58(33-24-53)69-42-14-6-8-18-47-74-65(68)57-30-38-61(39-31-57)72-45-13-5-7-17-46-73-64(67)4-2/h3-4,23-40,50H,1-2,5-20,41-49,51-52H2
InChIKeyKXALPEFOXHVQJJ-UHFFFAOYSA-N
MW1103.33 g/mol
LogP14.36
Rot. Bonds44

About 6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate

6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 20724362) has the molecular formula C65H79FO14 and a molecular weight of 1103.33 g/mol. Its IUPAC name is 6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID20724362
Molecular FormulaC65H79FO14
Molecular Weight1103.33 g/mol
Exact Mass1102.55
IUPAC Name6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CCOOCCCCCCOc1ccc(COOCCCCCCOc2ccc(COOc3ccc(C#Cc4ccc(OCCCCCCOC(=O)c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)cc3F)cc2)cc1
InChIInChI=1S/C65H79FO14/c1-3-41-75-76-48-19-11-9-15-43-70-59-34-25-55(26-35-59)51-78-77-49-20-12-10-16-44-71-60-36-27-56(28-37-60)52-79-80-63-40-29-54(50-62(63)66)22-21-53-23-32-58(33-24-53)69-42-14-6-8-18-47-74-65(68)57-30-38-61(39-31-57)72-45-13-5-7-17-46-73-64(67)4-2/h3-4,23-40,50H,1-2,5-20,41-49,51-52H2
InChIKeyKXALPEFOXHVQJJ-UHFFFAOYSA-N
XLogP14.36
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds44
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.33
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20586860
6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20724364
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate
CID 59147879
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
CID 168916957
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 175183383
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of 6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 20724362) is 6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for 6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for 6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CCOOCCCCCCOc1ccc(COOCCCCCCOc2ccc(COOc3ccc(C#Cc4ccc(OCCCCCCOC(=O)c5ccc(OCCCCCCOC(=O)C=C)cc5)cc4)cc3F)cc2)cc1.
What is the InChIKey of 6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is KXALPEFOXHVQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H79FO14/c1-3-41-75-76-48-19-11-9-15-43-70-59-34-25-55(26-35-59)51-78-77-49-20-12-10-16-44-71-60-36-27-56(28-37-60)52-79-80-63-40-29-54(50-62(63)66)22-21-53-23-32-58(33-24-53)69-42-14-6-8-18-47-74-65(68)57-30-38-61(39-31-57)72-45-13-5-7-17-46-73-64(67)4-2/h3-4,23-40,50H,1-2,5-20,41-49,51-52H2.
What are the key properties of 6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate?
6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 1103.33 g/mol, XLogP of 14.36, 44 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 20724362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).