lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate

C13H9F4LiO4 — CID 58277456

IUPAClithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cc(F)cc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C13H10F4O4.Li/c1-2-21-12(20)11(19)6-10(18)7-3-8(13(15,16)17)5-9(14)4-7;/h3-6,18H,2H2,1H3;/q;+1/p-1/b10-6-;
InChIKeySAXKCYILARTTEY-OTUCAILMSA-M
MW312.14 g/mol
LogP-1.32
Rot. Bonds4

About lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate

lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate (PubChem CID 58277456) has the molecular formula C13H9F4LiO4 and a molecular weight of 312.14 g/mol. Its IUPAC name is lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Namelithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
PubChem CID58277456
Molecular FormulaC13H9F4LiO4
Molecular Weight312.14 g/mol
Exact Mass312.06
IUPAC Namelithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cc(F)cc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C13H10F4O4.Li/c1-2-21-12(20)11(19)6-10(18)7-3-8(13(15,16)17)5-9(14)4-7;/h3-6,18H,2H2,1H3;/q;+1/p-1/b10-6-;
InChIKeySAXKCYILARTTEY-OTUCAILMSA-M
XLogP-1.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate?
The IUPAC name of lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate (CID 58277456) is lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate is CCOC(=O)C(=O)/C=C(\[O-])c1cc(F)cc(C(F)(F)F)c1.[Li+].
What is the InChIKey of lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate?
The InChIKey is SAXKCYILARTTEY-OTUCAILMSA-M. The full InChI is InChI=1S/C13H10F4O4.Li/c1-2-21-12(20)11(19)6-10(18)7-3-8(13(15,16)17)5-9(14)4-7;/h3-6,18H,2H2,1H3;/q;+1/p-1/b10-6-;.
What are the key properties of lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate?
lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate has a molecular weight of 312.14 g/mol, XLogP of -1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 58277456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).