4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one

C14H11FN2O3 — CID 56659757

IUPAC4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2ccc(F)cc2)nc[nH]c1=O
InChIInChI=1S/C14H11FN2O3/c1-9(18)2-7-12-13(19)16-8-17-14(12)20-11-5-3-10(15)4-6-11/h2-8H,1H3,(H,16,17,19)/b7-2+
InChIKeyZQJCDRBQFXCJDT-FARCUNLSSA-N
MW274.25 g/mol
LogP2.30
Rot. Bonds4

About 4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one

4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (PubChem CID 56659757) has the molecular formula C14H11FN2O3 and a molecular weight of 274.25 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
PubChem CID56659757
Molecular FormulaC14H11FN2O3
Molecular Weight274.25 g/mol
Exact Mass274.08
IUPAC Name4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2ccc(F)cc2)nc[nH]c1=O
InChIInChI=1S/C14H11FN2O3/c1-9(18)2-7-12-13(19)16-8-17-14(12)20-11-5-3-10(15)4-6-11/h2-8H,1H3,(H,16,17,19)/b7-2+
InChIKeyZQJCDRBQFXCJDT-FARCUNLSSA-N
XLogP2.30
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (CID 56659757) is 4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is CC(=O)/C=C/c1c(Oc2ccc(F)cc2)nc[nH]c1=O.
What is the InChIKey of 4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The InChIKey is ZQJCDRBQFXCJDT-FARCUNLSSA-N. The full InChI is InChI=1S/C14H11FN2O3/c1-9(18)2-7-12-13(19)16-8-17-14(12)20-11-5-3-10(15)4-6-11/h2-8H,1H3,(H,16,17,19)/b7-2+.
What are the key properties of 4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one has a molecular weight of 274.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 56659757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).