[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate

C66H68F2O8 — CID 101068235

IUPAC[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cccc(OC(=O)c5ccc(OC(=O)c6ccc(-c7ccc(CCCCCCCCCC)cc7)cc6)cc5F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C66H68F2O8/c1-3-5-7-9-11-13-15-17-20-47-24-28-49(29-25-47)51-32-36-53(37-33-51)63(69)73-57-40-42-59(61(67)45-57)65(71)75-55-22-19-23-56(44-55)76-66(72)60-43-41-58(46-62(60)68)74-64(70)54-38-34-52(35-39-54)50-30-26-48(27-31-50)21-18-16-14-12-10-8-6-4-2/h19,22-46H,3-18,20-21H2,1-2H3
InChIKeyPWRBWYDYTRJSNU-UHFFFAOYSA-N
MW1027.26 g/mol
LogP17.54
Rot. Bonds28

About [3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate

[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate (PubChem CID 101068235) has the molecular formula C66H68F2O8 and a molecular weight of 1027.26 g/mol. Its IUPAC name is [3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate.

Molecular Properties

Compound Name[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
PubChem CID101068235
Molecular FormulaC66H68F2O8
Molecular Weight1027.26 g/mol
Exact Mass1026.49
IUPAC Name[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cccc(OC(=O)c5ccc(OC(=O)c6ccc(-c7ccc(CCCCCCCCCC)cc7)cc6)cc5F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C66H68F2O8/c1-3-5-7-9-11-13-15-17-20-47-24-28-49(29-25-47)51-32-36-53(37-33-51)63(69)73-57-40-42-59(61(67)45-57)65(71)75-55-22-19-23-56(44-55)76-66(72)60-43-41-58(46-62(60)68)74-64(70)54-38-34-52(35-39-54)50-30-26-48(27-31-50)21-18-16-14-12-10-8-6-4-2/h19,22-46H,3-18,20-21H2,1-2H3
InChIKeyPWRBWYDYTRJSNU-UHFFFAOYSA-N
XLogP17.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.26
LogP ≤ 517.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
CID 101353951
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
CID 101353953
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate
CID 58203209
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate
CID 102014294
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
CID 21246945
[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
CID 21247081
[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate
CID 21246888

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate?
The IUPAC name of [3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate (CID 101068235) is [3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate.
What is the SMILES notation for [3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate?
The canonical SMILES for [3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate is CCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)Oc4cccc(OC(=O)c5ccc(OC(=O)c6ccc(-c7ccc(CCCCCCCCCC)cc7)cc6)cc5F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of [3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate?
The InChIKey is PWRBWYDYTRJSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68F2O8/c1-3-5-7-9-11-13-15-17-20-47-24-28-49(29-25-47)51-32-36-53(37-33-51)63(69)73-57-40-42-59(61(67)45-57)65(71)75-55-22-19-23-56(44-55)76-66(72)60-43-41-58(46-62(60)68)74-64(70)54-38-34-52(35-39-54)50-30-26-48(27-31-50)21-18-16-14-12-10-8-6-4-2/h19,22-46H,3-18,20-21H2,1-2H3.
What are the key properties of [3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate?
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate has a molecular weight of 1027.26 g/mol, XLogP of 17.54, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate is sourced from PubChem (CID 101068235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).