4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid

C22H16F2N2O6 — CID 11554026

IUPAC4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=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/h1-8,12H,9-11H2,(H,30,31)
InChIKeyQHSWFUQVAJNRKO-UHFFFAOYSA-N
MW442.37 g/mol
LogP1.61
Rot. Bonds8

About 4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid

4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid (PubChem CID 11554026) has the molecular formula C22H16F2N2O6 and a molecular weight of 442.37 g/mol. Its IUPAC name is 4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid
PubChem CID11554026
Molecular FormulaC22H16F2N2O6
Molecular Weight442.37 g/mol
Exact Mass442.10
IUPAC Name4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=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/h1-8,12H,9-11H2,(H,30,31)
InChIKeyQHSWFUQVAJNRKO-UHFFFAOYSA-N
XLogP1.61
TPSA115.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 58914584
4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363461
4-[1-[(4-fluorophenyl)methyl]-4-iodopyrrol-2-yl]-2,4-dioxobutanoic acid
CID 510815
4-[1-[(4-fluorophenyl)methyl]-4-nitropyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363519
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid
CID 123790862
4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid
CID 54202201
4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 20696845
4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
CID 73292047
N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 26843818
2-[3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]-N-propan-2-ylacetamide
CID 50755241
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363507
1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylic acid
CID 142731680

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid (CID 11554026) is 4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid?
The InChIKey is QHSWFUQVAJNRKO-UHFFFAOYSA-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/h1-8,12H,9-11H2,(H,30,31).
What are the key properties of 4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid?
4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid has a molecular weight of 442.37 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 11554026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).