diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate

C20H24N2O10 — CID 21143452

IUPACdiethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(/C(=C\C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C20H24N2O10/c1-5-29-16(24)11-13(18(26)31-7-3)21-10-9-15(23)22(20(21)28)14(19(27)32-8-4)12-17(25)30-6-2/h9-12H,5-8H2,1-4H3/b13-11-,14-12-
InChIKeyUPHYNRRUSIKYTL-XSYHWHKQSA-N
MW452.42 g/mol
LogP-0.06
Rot. Bonds10

About diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate

diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate (PubChem CID 21143452) has the molecular formula C20H24N2O10 and a molecular weight of 452.42 g/mol. Its IUPAC name is diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate
PubChem CID21143452
Molecular FormulaC20H24N2O10
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Namediethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(/C(=C\C(=O)OCC)C(=O)OCC)c1=O
InChIInChI=1S/C20H24N2O10/c1-5-29-16(24)11-13(18(26)31-7-3)21-10-9-15(23)22(20(21)28)14(19(27)32-8-4)12-17(25)30-6-2/h9-12H,5-8H2,1-4H3/b13-11-,14-12-
InChIKeyUPHYNRRUSIKYTL-XSYHWHKQSA-N
XLogP-0.06
TPSA149.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Related Compounds

diethyl (Z)-2-(5-fluoro-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
CID 15404771
diethyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
CID 11402949
diethyl (Z)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 15404773
diethyl (E)-2-(5-iodo-2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 15404774
diethyl (E)-2-(5-iodo-2,4-dioxo-3-prop-2-ynylpyrimidin-1-yl)but-2-enedioate
CID 5470765
diethyl 2-morpholin-4-ylbut-2-enedioate
CID 54498414
4-O-ethyl 1-O-methyl (Z)-2-(2,5-dioxopyrrolidin-1-yl)but-2-enedioate
CID 155166236
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
diethyl 2-nitrosobut-2-enedioate
CID 123396448
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 102164376
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate (CID 21143452) is diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate is CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(/C(=C\C(=O)OCC)C(=O)OCC)c1=O.
What is the InChIKey of diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
The InChIKey is UPHYNRRUSIKYTL-XSYHWHKQSA-N. The full InChI is InChI=1S/C20H24N2O10/c1-5-29-16(24)11-13(18(26)31-7-3)21-10-9-15(23)22(20(21)28)14(19(27)32-8-4)12-17(25)30-6-2/h9-12H,5-8H2,1-4H3/b13-11-,14-12-.
What are the key properties of diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate?
diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate has a molecular weight of 452.42 g/mol, XLogP of -0.06, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[3-[(Z)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]-2,4-dioxopyrimidin-1-yl]but-2-enedioate is sourced from PubChem (CID 21143452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).