4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one

C16H14N2O4 — CID 56663252

IUPAC4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2ccccc2C(C)=O)nc[nH]c1=O
InChIInChI=1S/C16H14N2O4/c1-10(19)7-8-13-15(21)17-9-18-16(13)22-14-6-4-3-5-12(14)11(2)20/h3-9H,1-2H3,(H,17,18,21)/b8-7+
InChIKeyBATOBHRXMQHFCJ-BQYQJAHWSA-N
MW298.30 g/mol
LogP2.37
Rot. Bonds5

About 4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one

4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (PubChem CID 56663252) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
PubChem CID56663252
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2ccccc2C(C)=O)nc[nH]c1=O
InChIInChI=1S/C16H14N2O4/c1-10(19)7-8-13-15(21)17-9-18-16(13)22-14-6-4-3-5-12(14)11(2)20/h3-9H,1-2H3,(H,17,18,21)/b8-7+
InChIKeyBATOBHRXMQHFCJ-BQYQJAHWSA-N
XLogP2.37
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.37
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-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (CID 56663252) is 4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is CC(=O)/C=C/c1c(Oc2ccccc2C(C)=O)nc[nH]c1=O.
What is the InChIKey of 4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The InChIKey is BATOBHRXMQHFCJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-10(19)7-8-13-15(21)17-9-18-16(13)22-14-6-4-3-5-12(14)11(2)20/h3-9H,1-2H3,(H,17,18,21)/b8-7+.
What are the key properties of 4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one has a molecular weight of 298.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 56663252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).