lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride

C12H11ClFLiO4 — CID 173049773

IUPAClithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
SMILESCCOC(=O)C(=O)C=C(O)c1ccc(F)c(Cl)c1.[H-].[Li+]
InChIInChI=1S/C12H10ClFO4.Li.H/c1-2-18-12(17)11(16)6-10(15)7-3-4-9(14)8(13)5-7;;/h3-6,15H,2H2,1H3;;/q;+1;-1
InChIKeyFRHRLALXBBVKAF-UHFFFAOYSA-N
MW280.61 g/mol
LogP-0.37
Rot. Bonds4

About lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride

lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride (PubChem CID 173049773) has the molecular formula C12H11ClFLiO4 and a molecular weight of 280.61 g/mol. Its IUPAC name is lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride.

Molecular Properties

Compound Namelithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
PubChem CID173049773
Molecular FormulaC12H11ClFLiO4
Molecular Weight280.61 g/mol
Exact Mass280.05
IUPAC Namelithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
SMILESCCOC(=O)C(=O)C=C(O)c1ccc(F)c(Cl)c1.[H-].[Li+]
InChIInChI=1S/C12H10ClFO4.Li.H/c1-2-18-12(17)11(16)6-10(15)7-3-4-9(14)8(13)5-7;;/h3-6,15H,2H2,1H3;;/q;+1;-1
InChIKeyFRHRLALXBBVKAF-UHFFFAOYSA-N
XLogP-0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.61
LogP ≤ 5-0.37
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

4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl (2E)-2-carbamoyl-6-(4-chlorophenyl)-3,6-dihydroxy-4-oxohexa-2,5-dienoate
CID 98155886
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
ethyl 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
lithium;ethyl 4-(3-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049785
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340
ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
CID 170923412
methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74711708
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153299
ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate
CID 46703963
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 76738963

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride?
The IUPAC name of lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride (CID 173049773) is lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride.
What is the SMILES notation for lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride?
The canonical SMILES for lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride is CCOC(=O)C(=O)C=C(O)c1ccc(F)c(Cl)c1.[H-].[Li+].
What is the InChIKey of lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride?
The InChIKey is FRHRLALXBBVKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFO4.Li.H/c1-2-18-12(17)11(16)6-10(15)7-3-4-9(14)8(13)5-7;;/h3-6,15H,2H2,1H3;;/q;+1;-1.
What are the key properties of lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride?
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride has a molecular weight of 280.61 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride is sourced from PubChem (CID 173049773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).