bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate

C23H18F6O6 — CID 89177615

IUPACbis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate
SMILESO=C(Oc1ccccc1CC1CO1)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1ccccc1CC1CO1
InChIInChI=1S/C23H18F6O6/c24-21(25,19(30)34-17-7-3-1-5-13(17)9-15-11-32-15)23(28,29)22(26,27)20(31)35-18-8-4-2-6-14(18)10-16-12-33-16/h1-8,15-16H,9-12H2
InChIKeyZUJIDYIXTOWIGB-UHFFFAOYSA-N
MW504.38 g/mol
LogP3.99
Rot. Bonds10

About bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate

bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate (PubChem CID 89177615) has the molecular formula C23H18F6O6 and a molecular weight of 504.38 g/mol. Its IUPAC name is bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate.

Molecular Properties

Compound Namebis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate
PubChem CID89177615
Molecular FormulaC23H18F6O6
Molecular Weight504.38 g/mol
Exact Mass504.10
IUPAC Namebis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate
SMILESO=C(Oc1ccccc1CC1CO1)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1ccccc1CC1CO1
InChIInChI=1S/C23H18F6O6/c24-21(25,19(30)34-17-7-3-1-5-13(17)9-15-11-32-15)23(28,29)22(26,27)20(31)35-18-8-4-2-6-14(18)10-16-12-33-16/h1-8,15-16H,9-12H2
InChIKeyZUJIDYIXTOWIGB-UHFFFAOYSA-N
XLogP3.99
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate?
The IUPAC name of bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate (CID 89177615) is bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate.
What is the SMILES notation for bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate?
The canonical SMILES for bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate is O=C(Oc1ccccc1CC1CO1)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1ccccc1CC1CO1.
What is the InChIKey of bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate?
The InChIKey is ZUJIDYIXTOWIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6O6/c24-21(25,19(30)34-17-7-3-1-5-13(17)9-15-11-32-15)23(28,29)22(26,27)20(31)35-18-8-4-2-6-14(18)10-16-12-33-16/h1-8,15-16H,9-12H2.
What are the key properties of bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate?
bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate has a molecular weight of 504.38 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(oxiran-2-ylmethyl)phenyl] 2,2,3,3,4,4-hexafluoropentanedioate is sourced from PubChem (CID 89177615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).