ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate

C17H16N2O5 — CID 56666684

IUPACethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)cc1
InChIInChI=1S/C17H16N2O5/c1-3-23-17(22)12-5-7-13(8-6-12)24-16-14(9-4-11(2)20)15(21)18-10-19-16/h4-10H,3H2,1-2H3,(H,18,19,21)/b9-4+
InChIKeyMKRCJRKXDMLVKG-RUDMXATFSA-N
MW328.32 g/mol
LogP2.34
Rot. Bonds6

About ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate

ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate (PubChem CID 56666684) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
PubChem CID56666684
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Nameethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)cc1
InChIInChI=1S/C17H16N2O5/c1-3-23-17(22)12-5-7-13(8-6-12)24-16-14(9-4-11(2)20)15(21)18-10-19-16/h4-10H,3H2,1-2H3,(H,18,19,21)/b9-4+
InChIKeyMKRCJRKXDMLVKG-RUDMXATFSA-N
XLogP2.34
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate (CID 56666684) is ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate is CCOC(=O)c1ccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)cc1.
What is the InChIKey of ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The InChIKey is MKRCJRKXDMLVKG-RUDMXATFSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-3-23-17(22)12-5-7-13(8-6-12)24-16-14(9-4-11(2)20)15(21)18-10-19-16/h4-10H,3H2,1-2H3,(H,18,19,21)/b9-4+.
What are the key properties of ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate has a molecular weight of 328.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate is sourced from PubChem (CID 56666684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).