Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

C13H10F3LiO5- — CID 131735133

IUPAC—
SMILESCCOC(=O)C(=O)C=C([O-])c1cc(F)cc(OC(F)F)c1.[Li]
InChIInChI=1S/C13H11F3O5.Li/c1-2-20-12(19)11(18)6-10(17)7-3-8(14)5-9(4-7)21-13(15)16;/h3-6,13,17H,2H2,1H3;/p-1
InChIKeyLAFBCIAIRHILEV-UHFFFAOYSA-M
MW310.15 g/mol
LogP0.88
Rot. Bonds6

About Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate

Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (PubChem CID 131735133) has the molecular formula C13H10F3LiO5- and a molecular weight of 310.15 g/mol.

Molecular Properties

Compound NameLithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
PubChem CID131735133
Molecular FormulaC13H10F3LiO5-
Molecular Weight310.15 g/mol
Exact Mass310.06
IUPAC Name—
SMILESCCOC(=O)C(=O)C=C([O-])c1cc(F)cc(OC(F)F)c1.[Li]
InChIInChI=1S/C13H11F3O5.Li/c1-2-20-12(19)11(18)6-10(17)7-3-8(14)5-9(4-7)21-13(15)16;/h3-6,13,17H,2H2,1H3;/p-1
InChIKeyLAFBCIAIRHILEV-UHFFFAOYSA-M
XLogP0.88
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

lithium (E)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153346
lithium (Z)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277321
lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140671003
lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277410
lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 58277456
lithium (Z)-1-(3-bromo-5-methoxyphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670992
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
ethyl 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 158594045
lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 67153531
lithium 1-(2,3-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153480
lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
CID 58277291

Frequently Asked Questions

What is the IUPAC name of Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate (CID 131735133) is not available.
What is the SMILES notation for Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is CCOC(=O)C(=O)C=C([O-])c1cc(F)cc(OC(F)F)c1.[Li].
What is the InChIKey of Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is LAFBCIAIRHILEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11F3O5.Li/c1-2-20-12(19)11(18)6-10(17)7-3-8(14)5-9(4-7)21-13(15)16;/h3-6,13,17H,2H2,1H3;/p-1.
What are the key properties of Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate?
Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 310.15 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Lithium 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 131735133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).