methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate

C12H11FO4 — CID 54716242

IUPACmethyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate
SMILESCOC(=O)/C(C(C)=O)=C(\O)c1ccc(F)cc1
InChIInChI=1S/C12H11FO4/c1-7(14)10(12(16)17-2)11(15)8-3-5-9(13)6-4-8/h3-6,15H,1-2H3/b11-10-
InChIKeySLJYVMBSOZZXRA-KHPPLWFESA-N
MW238.21 g/mol
LogP1.86
Rot. Bonds3

About methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate

methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate (PubChem CID 54716242) has the molecular formula C12H11FO4 and a molecular weight of 238.21 g/mol. Its IUPAC name is methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate
PubChem CID54716242
Molecular FormulaC12H11FO4
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Namemethyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate
SMILESCOC(=O)/C(C(C)=O)=C(\O)c1ccc(F)cc1
InChIInChI=1S/C12H11FO4/c1-7(14)10(12(16)17-2)11(15)8-3-5-9(13)6-4-8/h3-6,15H,1-2H3/b11-10-
InChIKeySLJYVMBSOZZXRA-KHPPLWFESA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate?
The IUPAC name of methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate (CID 54716242) is methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate.
What is the SMILES notation for methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate?
The canonical SMILES for methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate is COC(=O)/C(C(C)=O)=C(\O)c1ccc(F)cc1.
What is the InChIKey of methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate?
The InChIKey is SLJYVMBSOZZXRA-KHPPLWFESA-N. The full InChI is InChI=1S/C12H11FO4/c1-7(14)10(12(16)17-2)11(15)8-3-5-9(13)6-4-8/h3-6,15H,1-2H3/b11-10-.
What are the key properties of methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate?
methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate has a molecular weight of 238.21 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate is sourced from PubChem (CID 54716242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).