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

C12H11FO3 — CID 53306507

IUPACethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C12H11FO3/c1-2-16-12(15)11(14)8-7-9-5-3-4-6-10(9)13/h3-8H,2H2,1H3/b8-7+
InChIKeyCMTYNNNXMXHAHU-BQYQJAHWSA-N
MW222.21 g/mol
LogP1.97
Rot. Bonds4

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

ethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate (PubChem CID 53306507) has the molecular formula C12H11FO3 and a molecular weight of 222.21 g/mol. Its IUPAC name is ethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate
PubChem CID53306507
Molecular FormulaC12H11FO3
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Nameethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C12H11FO3/c1-2-16-12(15)11(14)8-7-9-5-3-4-6-10(9)13/h3-8H,2H2,1H3/b8-7+
InChIKeyCMTYNNNXMXHAHU-BQYQJAHWSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate?
The IUPAC name of ethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate (CID 53306507) is ethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate?
The canonical SMILES for ethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C/c1ccccc1F.
What is the InChIKey of ethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate?
The InChIKey is CMTYNNNXMXHAHU-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11FO3/c1-2-16-12(15)11(14)8-7-9-5-3-4-6-10(9)13/h3-8H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate?
ethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate has a molecular weight of 222.21 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-fluorophenyl)-2-oxobut-3-enoate is sourced from PubChem (CID 53306507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).