[4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate

C57H54F6O8 — CID 59359576

IUPAC[4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate
SMILESO=C(Cc1ccc(OCCCC(F)(F)F)cc1)Oc1ccc(/C=C/OCC(CO/C=C/c2ccc(OC(=O)Cc3ccc(OCCCC(F)(F)F)cc3)cc2)(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C57H54F6O8/c58-56(59,60)31-7-33-68-49-21-17-45(18-22-49)37-53(64)70-51-25-13-43(14-26-51)29-35-66-41-55(39-47-9-3-1-4-10-47,40-48-11-5-2-6-12-48)42-67-36-30-44-15-27-52(28-16-44)71-54(65)38-46-19-23-50(24-20-46)69-34-8-32-57(61,62)63/h1-6,9-30,35-36H,7-8,31-34,37-42H2/b35-29+,36-30+
InChIKeyHTSILGKBFSUZBG-ZRBLUKEISA-N
MW981.04 g/mol
LogP13.57
Rot. Bonds26

About [4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate

[4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate (PubChem CID 59359576) has the molecular formula C57H54F6O8 and a molecular weight of 981.04 g/mol. Its IUPAC name is [4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate.

Molecular Properties

Compound Name[4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate
PubChem CID59359576
Molecular FormulaC57H54F6O8
Molecular Weight981.04 g/mol
Exact Mass980.37
IUPAC Name[4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate
SMILESO=C(Cc1ccc(OCCCC(F)(F)F)cc1)Oc1ccc(/C=C/OCC(CO/C=C/c2ccc(OC(=O)Cc3ccc(OCCCC(F)(F)F)cc3)cc2)(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C57H54F6O8/c58-56(59,60)31-7-33-68-49-21-17-45(18-22-49)37-53(64)70-51-25-13-43(14-26-51)29-35-66-41-55(39-47-9-3-1-4-10-47,40-48-11-5-2-6-12-48)42-67-36-30-44-15-27-52(28-16-44)71-54(65)38-46-19-23-50(24-20-46)69-34-8-32-57(61,62)63/h1-6,9-30,35-36H,7-8,31-34,37-42H2/b35-29+,36-30+
InChIKeyHTSILGKBFSUZBG-ZRBLUKEISA-N
XLogP13.57
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.04
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate?
The IUPAC name of [4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate (CID 59359576) is [4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate.
What is the SMILES notation for [4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate?
The canonical SMILES for [4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate is O=C(Cc1ccc(OCCCC(F)(F)F)cc1)Oc1ccc(/C=C/OCC(CO/C=C/c2ccc(OC(=O)Cc3ccc(OCCCC(F)(F)F)cc3)cc2)(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of [4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate?
The InChIKey is HTSILGKBFSUZBG-ZRBLUKEISA-N. The full InChI is InChI=1S/C57H54F6O8/c58-56(59,60)31-7-33-68-49-21-17-45(18-22-49)37-53(64)70-51-25-13-43(14-26-51)29-35-66-41-55(39-47-9-3-1-4-10-47,40-48-11-5-2-6-12-48)42-67-36-30-44-15-27-52(28-16-44)71-54(65)38-46-19-23-50(24-20-46)69-34-8-32-57(61,62)63/h1-6,9-30,35-36H,7-8,31-34,37-42H2/b35-29+,36-30+.
What are the key properties of [4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate?
[4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate has a molecular weight of 981.04 g/mol, XLogP of 13.57, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[2,2-dibenzyl-3-[(E)-2-[4-[2-[4-(4,4,4-trifluorobutoxy)phenyl]acetyl]oxyphenyl]ethenoxy]propoxy]ethenyl]phenyl] 2-[4-(4,4,4-trifluorobutoxy)phenyl]acetate is sourced from PubChem (CID 59359576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).