(Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid

C20H13FN2O6 — CID 134815727

IUPAC(Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(-c2ccccc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H13FN2O6/c21-12-6-8-14(9-7-12)23-18(26)15(16(24)10-17(25)19(27)28)11-22(20(23)29)13-4-2-1-3-5-13/h1-11,24H,(H,27,28)/b16-10-
InChIKeyPANKJEKIWLEVPZ-YBEGLDIGSA-N
MW396.33 g/mol
LogP1.68
Rot. Bonds5

About (Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 134815727) has the molecular formula C20H13FN2O6 and a molecular weight of 396.33 g/mol. Its IUPAC name is (Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID134815727
Molecular FormulaC20H13FN2O6
Molecular Weight396.33 g/mol
Exact Mass396.08
IUPAC Name(Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(-c2ccccc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H13FN2O6/c21-12-6-8-14(9-7-12)23-18(26)15(16(24)10-17(25)19(27)28)11-22(20(23)29)13-4-2-1-3-5-13/h1-11,24H,(H,27,28)/b16-10-
InChIKeyPANKJEKIWLEVPZ-YBEGLDIGSA-N
XLogP1.68
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.68
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-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 134815727) is (Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(-c2ccccc2)c(=O)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of (Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is PANKJEKIWLEVPZ-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H13FN2O6/c21-12-6-8-14(9-7-12)23-18(26)15(16(24)10-17(25)19(27)28)11-22(20(23)29)13-4-2-1-3-5-13/h1-11,24H,(H,27,28)/b16-10-.
What are the key properties of (Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 396.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(4-fluorophenyl)-2,4-dioxo-1-phenylpyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 134815727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).