ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate

C12H11FO4 — CID 67153299

IUPACethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(/O)c1ccccc1F
InChIInChI=1S/C12H11FO4/c1-2-17-12(16)11(15)7-10(14)8-5-3-4-6-9(8)13/h3-7,14H,2H2,1H3/b10-7+
InChIKeyBCBFFMSUKARZDI-JXMROGBWSA-N
MW238.21 g/mol
LogP1.86
Rot. Bonds4

About ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate

ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 67153299) has the molecular formula C12H11FO4 and a molecular weight of 238.21 g/mol. Its IUPAC name is ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID67153299
Molecular FormulaC12H11FO4
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Nameethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(/O)c1ccccc1F
InChIInChI=1S/C12H11FO4/c1-2-17-12(16)11(15)7-10(14)8-5-3-4-6-9(8)13/h3-7,14H,2H2,1H3/b10-7+
InChIKeyBCBFFMSUKARZDI-JXMROGBWSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.86
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 3-fluoro-2-(2-fluorophenyl)prop-2-enoate
CID 144859412
lithium 1-(2,3-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153480
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-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 13143849
(Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid
CID 175700684
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
(Z)-3-ethoxy-1-(2-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 164845141
ethyl 4-(3-fluoro-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153344
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
CID 173121540

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate (CID 67153299) is ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(/O)c1ccccc1F.
What is the InChIKey of ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is BCBFFMSUKARZDI-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11FO4/c1-2-17-12(16)11(15)7-10(14)8-5-3-4-6-9(8)13/h3-7,14H,2H2,1H3/b10-7+.
What are the key properties of ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate?
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 238.21 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 67153299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).