ethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate

C17H16N2O5 — CID 56680261

IUPACethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIInChI=1S/C17H16N2O5/c1-3-23-17(22)12-6-4-5-7-14(12)24-16-13(9-8-11(2)20)15(21)18-10-19-16/h4-10H,3H2,1-2H3,(H,18,19,21)/b9-8+
InChIKeySKIYONJRQKGOFW-CMDGGOBGSA-N
MW328.32 g/mol
LogP2.34
Rot. Bonds6

About ethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate

ethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate (PubChem CID 56680261) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is ethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
PubChem CID56680261
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Nameethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIInChI=1S/C17H16N2O5/c1-3-23-17(22)12-6-4-5-7-14(12)24-16-13(9-8-11(2)20)15(21)18-10-19-16/h4-10H,3H2,1-2H3,(H,18,19,21)/b9-8+
InChIKeySKIYONJRQKGOFW-CMDGGOBGSA-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 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate with MolForge

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Related Compounds

(E)-Methyl 3-methoxy-2-(2-((6-oxo-1,6-dihydropyrimidin-4-yl)oxy)phenyl)acrylate
CID 56605174
Azoxystrobin metabolite 10
CID 139595720
5-ethyl-2-[(2-methoxyphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57395376
(E)-methyl 3-(6-hydroxy-5-(3-oxobut-1-enyl)pyrimidin-4-yloxy)benzoate
CID 53364164
(E)-4-(4-(3-acetylphenoxy)-6-hydroxypyrimidin-5-yl)but-3-en-2-one
CID 56673623
methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate
CID 56659754
ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
CID 56659755
methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate
CID 56659779
4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
CID 56663252
ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
CID 56666684
methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate
CID 56670080
4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
CID 56670104

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The IUPAC name of ethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate (CID 56680261) is ethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate.
What is the SMILES notation for ethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The canonical SMILES for ethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate is CCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O.
What is the InChIKey of ethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The InChIKey is SKIYONJRQKGOFW-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-3-23-17(22)12-6-4-5-7-14(12)24-16-13(9-8-11(2)20)15(21)18-10-19-16/h4-10H,3H2,1-2H3,(H,18,19,21)/b9-8+.
What are the key properties of ethyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
ethyl 2-[[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 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate is sourced from PubChem (CID 56680261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).