4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid

C23H17F2NO5 — CID 123790862

IUPAC4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cc(Cc2ccc(F)cc2)cn(Cc2ccccc2F)c1=O
InChIInChI=1S/C23H17F2NO5/c24-17-7-5-14(6-8-17)9-15-10-18(20(27)11-21(28)23(30)31)22(29)26(12-15)13-16-3-1-2-4-19(16)25/h1-8,10,12H,9,11,13H2,(H,30,31)
InChIKeyQVCUKWWWLFVROT-UHFFFAOYSA-N
MW425.39 g/mol
LogP2.99
Rot. Bonds8

About 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid

4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid (PubChem CID 123790862) has the molecular formula C23H17F2NO5 and a molecular weight of 425.39 g/mol. Its IUPAC name is 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid
PubChem CID123790862
Molecular FormulaC23H17F2NO5
Molecular Weight425.39 g/mol
Exact Mass425.11
IUPAC Name4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cc(Cc2ccc(F)cc2)cn(Cc2ccccc2F)c1=O
InChIInChI=1S/C23H17F2NO5/c24-17-7-5-14(6-8-17)9-15-10-18(20(27)11-21(28)23(30)31)22(29)26(12-15)13-16-3-1-2-4-19(16)25/h1-8,10,12H,9,11,13H2,(H,30,31)
InChIKeyQVCUKWWWLFVROT-UHFFFAOYSA-N
XLogP2.99
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 67255888
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione
CID 71761536
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione
CID 71761535
1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione
CID 123713893
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione
CID 71761189
(Z)-4-[5-benzyl-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 70690289
(Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide
CID 71713933
4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid
CID 11554026
4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione
CID 71761240
4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363403
1-[(2-fluorophenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126676266
4-(2-fluorophenyl)-2,4-dioxobutanoic acid
CID 23090222

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid (CID 123790862) is 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cc(Cc2ccc(F)cc2)cn(Cc2ccccc2F)c1=O.
What is the InChIKey of 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid?
The InChIKey is QVCUKWWWLFVROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO5/c24-17-7-5-14(6-8-17)9-15-10-18(20(27)11-21(28)23(30)31)22(29)26(12-15)13-16-3-1-2-4-19(16)25/h1-8,10,12H,9,11,13H2,(H,30,31).
What are the key properties of 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid?
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid has a molecular weight of 425.39 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 123790862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).