(Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid

C22H18N2O6 — CID 11661418

IUPAC(Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H18N2O6/c25-18(11-19(26)21(28)29)17-14-23(12-15-7-3-1-4-8-15)22(30)24(20(17)27)13-16-9-5-2-6-10-16/h1-11,14,25H,12-13H2,(H,28,29)/b18-11-
InChIKeyZRGQCEQPAHCYJU-WQRHYEAKSA-N
MW406.39 g/mol
LogP1.66
Rot. Bonds7

About (Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 11661418) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID11661418
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H18N2O6/c25-18(11-19(26)21(28)29)17-14-23(12-15-7-3-1-4-8-15)22(30)24(20(17)27)13-16-9-5-2-6-10-16/h1-11,14,25H,12-13H2,(H,28,29)/b18-11-
InChIKeyZRGQCEQPAHCYJU-WQRHYEAKSA-N
XLogP1.66
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 11661418) is (Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of (Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is ZRGQCEQPAHCYJU-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-18(11-19(26)21(28)29)17-14-23(12-15-7-3-1-4-8-15)22(30)24(20(17)27)13-16-9-5-2-6-10-16/h1-11,14,25H,12-13H2,(H,28,29)/b18-11-.
What are the key properties of (Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 406.39 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 11661418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).