sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate

C11H5Cl2F4NaO2 — CID 23708698

IUPACsodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)F.[Na+]
InChIInChI=1S/C11H6Cl2F4O2.Na/c12-6-1-5(2-7(13)3-6)8(18)4-9(19)11(16,17)10(14)15;/h1-4,10,18H;/q;+1/p-1/b8-4-;
InChIKeyVZVKOJGVFUDZCC-ZYFYRQFPSA-M
MW339.05 g/mol
LogP0.17
Rot. Bonds4

About sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate

sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate (PubChem CID 23708698) has the molecular formula C11H5Cl2F4NaO2 and a molecular weight of 339.05 g/mol. Its IUPAC name is sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate
PubChem CID23708698
Molecular FormulaC11H5Cl2F4NaO2
Molecular Weight339.05 g/mol
Exact Mass337.95
IUPAC Namesodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)F.[Na+]
InChIInChI=1S/C11H6Cl2F4O2.Na/c12-6-1-5(2-7(13)3-6)8(18)4-9(19)11(16,17)10(14)15;/h1-4,10,18H;/q;+1/p-1/b8-4-;
InChIKeyVZVKOJGVFUDZCC-ZYFYRQFPSA-M
XLogP0.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate?
The IUPAC name of sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate (CID 23708698) is sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate.
What is the SMILES notation for sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate?
The canonical SMILES for sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate is O=C(/C=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)F.[Na+].
What is the InChIKey of sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate?
The InChIKey is VZVKOJGVFUDZCC-ZYFYRQFPSA-M. The full InChI is InChI=1S/C11H6Cl2F4O2.Na/c12-6-1-5(2-7(13)3-6)8(18)4-9(19)11(16,17)10(14)15;/h1-4,10,18H;/q;+1/p-1/b8-4-;.
What are the key properties of sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate?
sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate has a molecular weight of 339.05 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-(3,5-dichlorophenyl)-4,4,5,5-tetrafluoro-3-oxopent-1-en-1-olate is sourced from PubChem (CID 23708698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).