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

C16H14N2O5 — CID 53364164

IUPACmethyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c1
InChIInChI=1S/C16H14N2O5/c1-10(19)6-7-13-14(20)17-9-18-15(13)23-12-5-3-4-11(8-12)16(21)22-2/h3-9H,1-2H3,(H,17,18,20)/b7-6+
InChIKeyOHJCNWPGNDINQX-VOTSOKGWSA-N
MW314.30 g/mol
LogP1.95
Rot. Bonds5

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

methyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate (PubChem CID 53364164) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
PubChem CID53364164
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namemethyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c1
InChIInChI=1S/C16H14N2O5/c1-10(19)6-7-13-14(20)17-9-18-15(13)23-12-5-3-4-11(8-12)16(21)22-2/h3-9H,1-2H3,(H,17,18,20)/b7-6+
InChIKeyOHJCNWPGNDINQX-VOTSOKGWSA-N
XLogP1.95
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate (CID 53364164) is methyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate is COC(=O)c1cccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c1.
What is the InChIKey of methyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The InChIKey is OHJCNWPGNDINQX-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-10(19)6-7-13-14(20)17-9-18-15(13)23-12-5-3-4-11(8-12)16(21)22-2/h3-9H,1-2H3,(H,17,18,20)/b7-6+.
What are the key properties of methyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
methyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate has a molecular weight of 314.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate is sourced from PubChem (CID 53364164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).