bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate

C22H18F6O8 — CID 71680527

IUPACbis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate
SMILESO=C(OOCC(F)(F)F)C1C(c2ccc(O)cc2)C(C(=O)OOCC(F)(F)F)C1c1ccc(O)cc1
InChIInChI=1S/C22H18F6O8/c23-21(24,25)9-33-35-19(31)17-15(11-1-5-13(29)6-2-11)18(20(32)36-34-10-22(26,27)28)16(17)12-3-7-14(30)8-4-12/h1-8,15-18,29-30H,9-10H2
InChIKeyUPRJPMHCJUMVHI-UHFFFAOYSA-N
MW524.37 g/mol
LogP4.29
Rot. Bonds8

About bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate

bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate (PubChem CID 71680527) has the molecular formula C22H18F6O8 and a molecular weight of 524.37 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate
PubChem CID71680527
Molecular FormulaC22H18F6O8
Molecular Weight524.37 g/mol
Exact Mass524.09
IUPAC Namebis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate
SMILESO=C(OOCC(F)(F)F)C1C(c2ccc(O)cc2)C(C(=O)OOCC(F)(F)F)C1c1ccc(O)cc1
InChIInChI=1S/C22H18F6O8/c23-21(24,25)9-33-35-19(31)17-15(11-1-5-13(29)6-2-11)18(20(32)36-34-10-22(26,27)28)16(17)12-3-7-14(30)8-4-12/h1-8,15-18,29-30H,9-10H2
InChIKeyUPRJPMHCJUMVHI-UHFFFAOYSA-N
XLogP4.29
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.37
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate (CID 71680527) is bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate is O=C(OOCC(F)(F)F)C1C(c2ccc(O)cc2)C(C(=O)OOCC(F)(F)F)C1c1ccc(O)cc1.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate?
The InChIKey is UPRJPMHCJUMVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6O8/c23-21(24,25)9-33-35-19(31)17-15(11-1-5-13(29)6-2-11)18(20(32)36-34-10-22(26,27)28)16(17)12-3-7-14(30)8-4-12/h1-8,15-18,29-30H,9-10H2.
What are the key properties of bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate?
bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate has a molecular weight of 524.37 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate is sourced from PubChem (CID 71680527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).