1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate

C40H44F8O9 — CID 153445104

IUPAC1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate
SMILESCCC(C)C(=O)OCCOc1ccc(C(c2ccc(OCCOC(=O)C(CC)CC(C)C(=O)OCCOc3ccc(F)c(F)c3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C40H44F8O9/c1-5-25(3)35(49)55-20-17-52-30-11-7-28(8-12-30)38(39(43,44)45,40(46,47)48)29-9-13-31(14-10-29)53-18-22-57-37(51)27(6-2)23-26(4)36(50)56-21-19-54-32-15-16-33(41)34(42)24-32/h7-16,24-27H,5-6,17-23H2,1-4H3
InChIKeyYVFQWQUVYZNMEN-UHFFFAOYSA-N
MW820.77 g/mol
LogP8.94
Rot. Bonds21

About 1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate

1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate (PubChem CID 153445104) has the molecular formula C40H44F8O9 and a molecular weight of 820.77 g/mol. Its IUPAC name is 1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate
PubChem CID153445104
Molecular FormulaC40H44F8O9
Molecular Weight820.77 g/mol
Exact Mass820.29
IUPAC Name1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate
SMILESCCC(C)C(=O)OCCOc1ccc(C(c2ccc(OCCOC(=O)C(CC)CC(C)C(=O)OCCOc3ccc(F)c(F)c3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C40H44F8O9/c1-5-25(3)35(49)55-20-17-52-30-11-7-28(8-12-30)38(39(43,44)45,40(46,47)48)29-9-13-31(14-10-29)53-18-22-57-37(51)27(6-2)23-26(4)36(50)56-21-19-54-32-15-16-33(41)34(42)24-32/h7-16,24-27H,5-6,17-23H2,1-4H3
InChIKeyYVFQWQUVYZNMEN-UHFFFAOYSA-N
XLogP8.94
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.77
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate?
The IUPAC name of 1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate (CID 153445104) is 1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate.
What is the SMILES notation for 1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate?
The canonical SMILES for 1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate is CCC(C)C(=O)OCCOc1ccc(C(c2ccc(OCCOC(=O)C(CC)CC(C)C(=O)OCCOc3ccc(F)c(F)c3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate?
The InChIKey is YVFQWQUVYZNMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F8O9/c1-5-25(3)35(49)55-20-17-52-30-11-7-28(8-12-30)38(39(43,44)45,40(46,47)48)29-9-13-31(14-10-29)53-18-22-57-37(51)27(6-2)23-26(4)36(50)56-21-19-54-32-15-16-33(41)34(42)24-32/h7-16,24-27H,5-6,17-23H2,1-4H3.
What are the key properties of 1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate?
1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate has a molecular weight of 820.77 g/mol, XLogP of 8.94, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(3,4-difluorophenoxy)ethyl] 5-O-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 4-ethyl-2-methylpentanedioate is sourced from PubChem (CID 153445104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).