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

C16H13FN2O4 — CID 56676940

IUPAC4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2ccc(C(C)=O)c(F)c2)nc[nH]c1=O
InChIInChI=1S/C16H13FN2O4/c1-9(20)3-5-13-15(22)18-8-19-16(13)23-11-4-6-12(10(2)21)14(17)7-11/h3-8H,1-2H3,(H,18,19,22)/b5-3+
InChIKeyLHUAYMALPOSGKX-HWKANZROSA-N
MW316.29 g/mol
LogP2.51
Rot. Bonds5

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

4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (PubChem CID 56676940) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
PubChem CID56676940
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2ccc(C(C)=O)c(F)c2)nc[nH]c1=O
InChIInChI=1S/C16H13FN2O4/c1-9(20)3-5-13-15(22)18-8-19-16(13)23-11-4-6-12(10(2)21)14(17)7-11/h3-8H,1-2H3,(H,18,19,22)/b5-3+
InChIKeyLHUAYMALPOSGKX-HWKANZROSA-N
XLogP2.51
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (CID 56676940) is 4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is CC(=O)/C=C/c1c(Oc2ccc(C(C)=O)c(F)c2)nc[nH]c1=O.
What is the InChIKey of 4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The InChIKey is LHUAYMALPOSGKX-HWKANZROSA-N. The full InChI is InChI=1S/C16H13FN2O4/c1-9(20)3-5-13-15(22)18-8-19-16(13)23-11-4-6-12(10(2)21)14(17)7-11/h3-8H,1-2H3,(H,18,19,22)/b5-3+.
What are the key properties of 4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one has a molecular weight of 316.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-3-fluorophenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 56676940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).