methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate

C17H16N2O6 — CID 56659754

IUPACmethyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCCOC(=O)/C=C/c1c(Oc2cccc(C(=O)OC)c2)nc[nH]c1=O
InChIInChI=1S/C17H16N2O6/c1-3-24-14(20)8-7-13-15(21)18-10-19-16(13)25-12-6-4-5-11(9-12)17(22)23-2/h4-10H,3H2,1-2H3,(H,18,19,21)/b8-7+
InChIKeyQYYNXIMOQZWWQX-BQYQJAHWSA-N
MW344.32 g/mol
LogP1.93
Rot. Bonds6

About methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate

methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate (PubChem CID 56659754) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate
PubChem CID56659754
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namemethyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCCOC(=O)/C=C/c1c(Oc2cccc(C(=O)OC)c2)nc[nH]c1=O
InChIInChI=1S/C17H16N2O6/c1-3-24-14(20)8-7-13-15(21)18-10-19-16(13)25-12-6-4-5-11(9-12)17(22)23-2/h4-10H,3H2,1-2H3,(H,18,19,21)/b8-7+
InChIKeyQYYNXIMOQZWWQX-BQYQJAHWSA-N
XLogP1.93
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate (CID 56659754) is methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate is CCOC(=O)/C=C/c1c(Oc2cccc(C(=O)OC)c2)nc[nH]c1=O.
What is the InChIKey of methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate?
The InChIKey is QYYNXIMOQZWWQX-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-3-24-14(20)8-7-13-15(21)18-10-19-16(13)25-12-6-4-5-11(9-12)17(22)23-2/h4-10H,3H2,1-2H3,(H,18,19,21)/b8-7+.
What are the key properties of methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate?
methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate has a molecular weight of 344.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate is sourced from PubChem (CID 56659754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).