benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate

C53H59F7O12 — CID 58309174

IUPACbenzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate
SMILESCc1c(CCC(=O)Oc2ccc(OC(=O)CCc3ccc(OCCCCCCOCC4CO4)c(F)c3C(F)(F)F)cc2C(=O)OCc2ccccc2)ccc(OCCCCCCOCC2CO2)c1C(F)(F)F
InChIInChI=1S/C53H59F7O12/c1-35-37(15-20-44(48(35)52(55,56)57)66-27-11-4-2-9-25-64-31-40-33-68-40)17-23-47(62)72-43-22-19-39(29-42(43)51(63)70-30-36-13-7-6-8-14-36)71-46(61)24-18-38-16-21-45(50(54)49(38)53(58,59)60)67-28-12-5-3-10-26-65-32-41-34-69-41/h6-8,13-16,19-22,29,40-41H,2-5,9-12,17-18,23-28,30-34H2,1H3
InChIKeySWTKEWPAZDCAKS-UHFFFAOYSA-N
MW1021.03 g/mol
LogP11.31
Rot. Bonds31

About benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate

benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate (PubChem CID 58309174) has the molecular formula C53H59F7O12 and a molecular weight of 1021.03 g/mol. Its IUPAC name is benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate.

Molecular Properties

Compound Namebenzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate
PubChem CID58309174
Molecular FormulaC53H59F7O12
Molecular Weight1021.03 g/mol
Exact Mass1020.39
IUPAC Namebenzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate
SMILESCc1c(CCC(=O)Oc2ccc(OC(=O)CCc3ccc(OCCCCCCOCC4CO4)c(F)c3C(F)(F)F)cc2C(=O)OCc2ccccc2)ccc(OCCCCCCOCC2CO2)c1C(F)(F)F
InChIInChI=1S/C53H59F7O12/c1-35-37(15-20-44(48(35)52(55,56)57)66-27-11-4-2-9-25-64-31-40-33-68-40)17-23-47(62)72-43-22-19-39(29-42(43)51(63)70-30-36-13-7-6-8-14-36)71-46(61)24-18-38-16-21-45(50(54)49(38)53(58,59)60)67-28-12-5-3-10-26-65-32-41-34-69-41/h6-8,13-16,19-22,29,40-41H,2-5,9-12,17-18,23-28,30-34H2,1H3
InChIKeySWTKEWPAZDCAKS-UHFFFAOYSA-N
XLogP11.31
TPSA140.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.03
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate?
The IUPAC name of benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate (CID 58309174) is benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate.
What is the SMILES notation for benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate?
The canonical SMILES for benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate is Cc1c(CCC(=O)Oc2ccc(OC(=O)CCc3ccc(OCCCCCCOCC4CO4)c(F)c3C(F)(F)F)cc2C(=O)OCc2ccccc2)ccc(OCCCCCCOCC2CO2)c1C(F)(F)F.
What is the InChIKey of benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate?
The InChIKey is SWTKEWPAZDCAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59F7O12/c1-35-37(15-20-44(48(35)52(55,56)57)66-27-11-4-2-9-25-64-31-40-33-68-40)17-23-47(62)72-43-22-19-39(29-42(43)51(63)70-30-36-13-7-6-8-14-36)71-46(61)24-18-38-16-21-45(50(54)49(38)53(58,59)60)67-28-12-5-3-10-26-65-32-41-34-69-41/h6-8,13-16,19-22,29,40-41H,2-5,9-12,17-18,23-28,30-34H2,1H3.
What are the key properties of benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate?
benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate has a molecular weight of 1021.03 g/mol, XLogP of 11.31, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate is sourced from PubChem (CID 58309174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).