(Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid

C22H16F2N2O6 — CID 11604638

IUPAC(Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H16F2N2O6/c23-15-5-1-13(2-6-15)10-25-12-17(18(27)9-19(28)21(30)31)20(29)26(22(25)32)11-14-3-7-16(24)8-4-14/h1-9,12,27H,10-11H2,(H,30,31)/b18-9-
InChIKeyHLDCJCSFVGWROF-NVMNQCDNSA-N
MW442.37 g/mol
LogP1.94
Rot. Bonds7

About (Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 11604638) has the molecular formula C22H16F2N2O6 and a molecular weight of 442.37 g/mol. Its IUPAC name is (Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID11604638
Molecular FormulaC22H16F2N2O6
Molecular Weight442.37 g/mol
Exact Mass442.10
IUPAC Name(Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H16F2N2O6/c23-15-5-1-13(2-6-15)10-25-12-17(18(27)9-19(28)21(30)31)20(29)26(22(25)32)11-14-3-7-16(24)8-4-14/h1-9,12,27H,10-11H2,(H,30,31)/b18-9-
InChIKeyHLDCJCSFVGWROF-NVMNQCDNSA-N
XLogP1.94
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 51.94
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'}

Analyze (Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 11604638) is (Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of (Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is HLDCJCSFVGWROF-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H16F2N2O6/c23-15-5-1-13(2-6-15)10-25-12-17(18(27)9-19(28)21(30)31)20(29)26(22(25)32)11-14-3-7-16(24)8-4-14/h1-9,12,27H,10-11H2,(H,30,31)/b18-9-.
What are the key properties of (Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 442.37 g/mol, XLogP of 1.94, 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-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 11604638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).