lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate

C13H10F3LiO4 — CID 58277291

IUPAClithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cccc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C13H11F3O4.Li/c1-2-20-12(19)11(18)7-10(17)8-4-3-5-9(6-8)13(14,15)16;/h3-7,17H,2H2,1H3;/q;+1/p-1/b10-7-;
InChIKeyIBTUGURWWHGUCE-VEZAGKLZSA-M
MW294.15 g/mol
LogP-1.46
Rot. Bonds4

About lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate

lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate (PubChem CID 58277291) has the molecular formula C13H10F3LiO4 and a molecular weight of 294.15 g/mol. Its IUPAC name is lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate.

Molecular Properties

Compound Namelithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
PubChem CID58277291
Molecular FormulaC13H10F3LiO4
Molecular Weight294.15 g/mol
Exact Mass294.07
IUPAC Namelithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cccc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C13H11F3O4.Li/c1-2-20-12(19)11(18)7-10(17)8-4-3-5-9(6-8)13(14,15)16;/h3-7,17H,2H2,1H3;/q;+1/p-1/b10-7-;
InChIKeyIBTUGURWWHGUCE-VEZAGKLZSA-M
XLogP-1.46
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 5-1.46
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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Related Compounds

lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 58277456
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
lithium 4-ethoxy-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 67153531
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
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963
lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670995
lithium 1-(2,3-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153480
lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277410
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470

Frequently Asked Questions

What is the IUPAC name of lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate?
The IUPAC name of lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate (CID 58277291) is lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate.
What is the SMILES notation for lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate?
The canonical SMILES for lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate is CCOC(=O)C(=O)/C=C(\[O-])c1cccc(C(F)(F)F)c1.[Li+].
What is the InChIKey of lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate?
The InChIKey is IBTUGURWWHGUCE-VEZAGKLZSA-M. The full InChI is InChI=1S/C13H11F3O4.Li/c1-2-20-12(19)11(18)7-10(17)8-4-3-5-9(6-8)13(14,15)16;/h3-7,17H,2H2,1H3;/q;+1/p-1/b10-7-;.
What are the key properties of lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate?
lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate has a molecular weight of 294.15 g/mol, XLogP of -1.46, 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-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate is sourced from PubChem (CID 58277291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).