[(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate

C12H11FO4 — CID 72707689

IUPAC[(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate
SMILESCOC(=O)OC(/C=C/C=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FO4/c1-16-12(15)17-11(3-2-8-14)9-4-6-10(13)7-5-9/h2-8,11H,1H3/b3-2+
InChIKeyVDKNAXQMVHZQIL-NSCUHMNNSA-N
MW238.21 g/mol
LogP2.40
Rot. Bonds4

About [(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate

[(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate (PubChem CID 72707689) has the molecular formula C12H11FO4 and a molecular weight of 238.21 g/mol. Its IUPAC name is [(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate
PubChem CID72707689
Molecular FormulaC12H11FO4
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Name[(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate
SMILESCOC(=O)OC(/C=C/C=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FO4/c1-16-12(15)17-11(3-2-8-14)9-4-6-10(13)7-5-9/h2-8,11H,1H3/b3-2+
InChIKeyVDKNAXQMVHZQIL-NSCUHMNNSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate?
The IUPAC name of [(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate (CID 72707689) is [(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate is COC(=O)OC(/C=C/C=O)c1ccc(F)cc1.
What is the InChIKey of [(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate?
The InChIKey is VDKNAXQMVHZQIL-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11FO4/c1-16-12(15)17-11(3-2-8-14)9-4-6-10(13)7-5-9/h2-8,11H,1H3/b3-2+.
What are the key properties of [(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate?
[(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate has a molecular weight of 238.21 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-fluorophenyl)-4-oxobut-2-enyl] methyl carbonate is sourced from PubChem (CID 72707689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).