4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt

C12H11ClLiO4 — CID 86594818

IUPAC—
SMILESCCOC(=O)C(=O)C=C(O)c1ccc(Cl)cc1.[Li]
InChIInChI=1S/C12H11ClO4.Li/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;/h3-7,14H,2H2,1H3;
InChIKeyGIFVSUNQCJDGKQ-UHFFFAOYSA-N
MW261.61 g/mol
LogP1.99
Rot. Bonds4

About 4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt

4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt (PubChem CID 86594818) has the molecular formula C12H11ClLiO4 and a molecular weight of 261.61 g/mol.

Molecular Properties

Compound Name4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
PubChem CID86594818
Molecular FormulaC12H11ClLiO4
Molecular Weight261.61 g/mol
Exact Mass261.05
IUPAC Name—
SMILESCCOC(=O)C(=O)C=C(O)c1ccc(Cl)cc1.[Li]
InChIInChI=1S/C12H11ClO4.Li/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;/h3-7,14H,2H2,1H3;
InChIKeyGIFVSUNQCJDGKQ-UHFFFAOYSA-N
XLogP1.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.61
LogP ≤ 51.99
H-Bond Donors ≤ 51
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

ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98155886
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate
CID 46703963
ethyl 4-[4-(3-ethyl-4-hydroxyphenyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 86632809
ethyl 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate
CID 13295304
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153299
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904

Frequently Asked Questions

What is the IUPAC name of 4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt?
The IUPAC name of 4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt (CID 86594818) is not available.
What is the SMILES notation for 4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt?
The canonical SMILES for 4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt is CCOC(=O)C(=O)C=C(O)c1ccc(Cl)cc1.[Li].
What is the InChIKey of 4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt?
The InChIKey is GIFVSUNQCJDGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4.Li/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;/h3-7,14H,2H2,1H3;.
What are the key properties of 4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt?
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt has a molecular weight of 261.61 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt is sourced from PubChem (CID 86594818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).