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

C22H17FN2O6 — CID 58914584

IUPAC(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H17FN2O6/c23-16-8-6-15(7-9-16)12-25-20(28)17(18(26)10-19(27)21(29)30)13-24(22(25)31)11-14-4-2-1-3-5-14/h1-10,13,26H,11-12H2,(H,29,30)/b18-10-
InChIKeyIMVZFGJQNQNBCS-ZDLGFXPLSA-N
MW424.38 g/mol
LogP1.80
Rot. Bonds7

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

(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 58914584) has the molecular formula C22H17FN2O6 and a molecular weight of 424.38 g/mol. Its IUPAC name is (Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID58914584
Molecular FormulaC22H17FN2O6
Molecular Weight424.38 g/mol
Exact Mass424.11
IUPAC Name(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-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(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H17FN2O6/c23-16-8-6-15(7-9-16)12-25-20(28)17(18(26)10-19(27)21(29)30)13-24(22(25)31)11-14-4-2-1-3-5-14/h1-10,13,26H,11-12H2,(H,29,30)/b18-10-
InChIKeyIMVZFGJQNQNBCS-ZDLGFXPLSA-N
XLogP1.80
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.80
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-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 58914584) is (Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-benzyl-3-[(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(Cc2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of (Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is IMVZFGJQNQNBCS-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H17FN2O6/c23-16-8-6-15(7-9-16)12-25-20(28)17(18(26)10-19(27)21(29)30)13-24(22(25)31)11-14-4-2-1-3-5-14/h1-10,13,26H,11-12H2,(H,29,30)/b18-10-.
What are the key properties of (Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 424.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 58914584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).