4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid

C23H17F2NO5 — CID 67255888

IUPAC4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(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/h1-8,10-12,27H,9,13H2,(H,30,31)
InChIKeyWWWVIANPRZCTJE-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.32
Rot. Bonds7

About 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid

4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 67255888) 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]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID67255888
Molecular FormulaC23H17F2NO5
Molecular Weight425.39 g/mol
Exact Mass425.11
IUPAC Name4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(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/h1-8,10-12,27H,9,13H2,(H,30,31)
InChIKeyWWWVIANPRZCTJE-UHFFFAOYSA-N
XLogP3.32
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(Z)-4-[5-benzyl-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 70690289
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid
CID 123790862
(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
(Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 70696543
3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate
CID 158113541
(Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione
CID 118727331
4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69140701
(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 58914584
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
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
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
(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 24950231

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 67255888) is 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(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]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is WWWVIANPRZCTJE-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/h1-8,10-12,27H,9,13H2,(H,30,31).
What are the key properties of 4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 425.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 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]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 67255888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).