lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate

C12H10F2LiNO5 — CID 140671003

IUPAClithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cncc(OC(F)F)c1.[Li+]
InChIInChI=1S/C12H11F2NO5.Li/c1-2-19-11(18)10(17)4-9(16)7-3-8(6-15-5-7)20-12(13)14;/h3-6,12,16H,2H2,1H3;/q;+1/p-1/b9-4-;
InChIKeyUBWWBPSBFMYAMD-WONROIIJSA-M
MW293.15 g/mol
LogP-2.48
Rot. Bonds6

About lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate

lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate (PubChem CID 140671003) has the molecular formula C12H10F2LiNO5 and a molecular weight of 293.15 g/mol. Its IUPAC name is lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate.

Molecular Properties

Compound Namelithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate
PubChem CID140671003
Molecular FormulaC12H10F2LiNO5
Molecular Weight293.15 g/mol
Exact Mass293.07
IUPAC Namelithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate
SMILESCCOC(=O)C(=O)/C=C(\[O-])c1cncc(OC(F)F)c1.[Li+]
InChIInChI=1S/C12H11F2NO5.Li/c1-2-19-11(18)10(17)4-9(16)7-3-8(6-15-5-7)20-12(13)14;/h3-6,12,16H,2H2,1H3;/q;+1/p-1/b9-4-;
InChIKeyUBWWBPSBFMYAMD-WONROIIJSA-M
XLogP-2.48
TPSA88.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 5-2.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(3-difluoromethoxy-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 131735133
lithium (Z)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277321
lithium (E)-1-(3,5-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153346
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
lithium (Z)-1-(3-bromo-5-fluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 58277410
lithium (Z)-1-(2-chloro-4-pyridinyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 140670995
lithium (Z)-4-ethoxy-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]but-1-en-1-olate
CID 58277291
lithium (Z)-4-ethoxy-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3,4-dioxobut-1-en-1-olate
CID 58277456
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
3-(difluoromethoxy)-5-pentan-2-ylpyridine
CID 166854522
2-amino-2-ethyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 116592678

Frequently Asked Questions

What is the IUPAC name of lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The IUPAC name of lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate (CID 140671003) is lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate.
What is the SMILES notation for lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The canonical SMILES for lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate is CCOC(=O)C(=O)/C=C(\[O-])c1cncc(OC(F)F)c1.[Li+].
What is the InChIKey of lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate?
The InChIKey is UBWWBPSBFMYAMD-WONROIIJSA-M. The full InChI is InChI=1S/C12H11F2NO5.Li/c1-2-19-11(18)10(17)4-9(16)7-3-8(6-15-5-7)20-12(13)14;/h3-6,12,16H,2H2,1H3;/q;+1/p-1/b9-4-;.
What are the key properties of lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate?
lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate has a molecular weight of 293.15 g/mol, XLogP of -2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (Z)-1-[5-(difluoromethoxy)-3-pyridinyl]-4-ethoxy-3,4-dioxobut-1-en-1-olate is sourced from PubChem (CID 140671003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).