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

C20H12F2N2O6 — CID 134815663

IUPAC(Z)-4-[1,3-bis(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(-c2ccc(F)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H12F2N2O6/c21-11-1-5-13(6-2-11)23-10-15(16(25)9-17(26)19(28)29)18(27)24(20(23)30)14-7-3-12(22)4-8-14/h1-10,25H,(H,28,29)/b16-9-
InChIKeyHNROUNRQUJAOJR-SXGWCWSVSA-N
MW414.32 g/mol
LogP1.82
Rot. Bonds5

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

(Z)-4-[1,3-bis(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 134815663) has the molecular formula C20H12F2N2O6 and a molecular weight of 414.32 g/mol. Its IUPAC name is (Z)-4-[1,3-bis(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1,3-bis(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID134815663
Molecular FormulaC20H12F2N2O6
Molecular Weight414.32 g/mol
Exact Mass414.07
IUPAC Name(Z)-4-[1,3-bis(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(-c2ccc(F)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C20H12F2N2O6/c21-11-1-5-13(6-2-11)23-10-15(16(25)9-17(26)19(28)29)18(27)24(20(23)30)14-7-3-12(22)4-8-14/h1-10,25H,(H,28,29)/b16-9-
InChIKeyHNROUNRQUJAOJR-SXGWCWSVSA-N
XLogP1.82
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 51.82
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-bis(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1,3-bis(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 134815663) is (Z)-4-[1,3-bis(4-fluorophenyl)-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)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1,3-bis(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(-c2ccc(F)cc2)c(=O)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of (Z)-4-[1,3-bis(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is HNROUNRQUJAOJR-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H12F2N2O6/c21-11-1-5-13(6-2-11)23-10-15(16(25)9-17(26)19(28)29)18(27)24(20(23)30)14-7-3-12(22)4-8-14/h1-10,25H,(H,28,29)/b16-9-.
What are the key properties of (Z)-4-[1,3-bis(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1,3-bis(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 414.32 g/mol, XLogP of 1.82, 5 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)-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 134815663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).