diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate

C16H19ClN2O8 — CID 5470768

IUPACdiethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)n1cc(Cl)c(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C16H19ClN2O8/c1-4-25-12(20)7-11(15(23)27-6-3)18-8-10(17)14(22)19(16(18)24)9-13(21)26-5-2/h7-8H,4-6,9H2,1-3H3/b11-7+
InChIKeyBOMIWOJHWUDZFZ-YRNVUSSQSA-N
MW402.79 g/mol
LogP0.19
Rot. Bonds8

About diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate

diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate (PubChem CID 5470768) has the molecular formula C16H19ClN2O8 and a molecular weight of 402.79 g/mol. Its IUPAC name is diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate
PubChem CID5470768
Molecular FormulaC16H19ClN2O8
Molecular Weight402.79 g/mol
Exact Mass402.08
IUPAC Namediethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)n1cc(Cl)c(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C16H19ClN2O8/c1-4-25-12(20)7-11(15(23)27-6-3)18-8-10(17)14(22)19(16(18)24)9-13(21)26-5-2/h7-8H,4-6,9H2,1-3H3/b11-7+
InChIKeyBOMIWOJHWUDZFZ-YRNVUSSQSA-N
XLogP0.19
TPSA122.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate (CID 5470768) is diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)n1cc(Cl)c(=O)n(CC(=O)OCC)c1=O.
What is the InChIKey of diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The InChIKey is BOMIWOJHWUDZFZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H19ClN2O8/c1-4-25-12(20)7-11(15(23)27-6-3)18-8-10(17)14(22)19(16(18)24)9-13(21)26-5-2/h7-8H,4-6,9H2,1-3H3/b11-7+.
What are the key properties of diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate has a molecular weight of 402.79 g/mol, XLogP of 0.19, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[5-chloro-3-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidin-1-yl]but-2-enedioate is sourced from PubChem (CID 5470768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).