5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid

C22H16F3NO4 — CID 58067676

IUPAC5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2/C=C/c2ccc(C(F)(F)F)cc2)cc(O)c1=O
InChIInChI=1S/C22H16F3NO4/c23-22(24,25)17-9-6-14(7-10-17)5-8-15-3-1-2-4-16(15)11-26-12-18(21(29)30)20(28)19(27)13-26/h1-10,12-13,27H,11H2,(H,29,30)/b8-5+
InChIKeyHQZJRXALCCYMPM-VMPITWQZSA-N
MW415.37 g/mol
LogP4.49
Rot. Bonds5

About 5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid

5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 58067676) has the molecular formula C22H16F3NO4 and a molecular weight of 415.37 g/mol. Its IUPAC name is 5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid
PubChem CID58067676
Molecular FormulaC22H16F3NO4
Molecular Weight415.37 g/mol
Exact Mass415.10
IUPAC Name5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2/C=C/c2ccc(C(F)(F)F)cc2)cc(O)c1=O
InChIInChI=1S/C22H16F3NO4/c23-22(24,25)17-9-6-14(7-10-17)5-8-15-3-1-2-4-16(15)11-26-12-18(21(29)30)20(28)19(27)13-26/h1-10,12-13,27H,11H2,(H,29,30)/b8-5+
InChIKeyHQZJRXALCCYMPM-VMPITWQZSA-N
XLogP4.49
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxy-1-[(1-naphthalen-2-ylcyclopentyl)methyl]-4-oxopyridine-3-carboxylic acid
CID 58067513
5-Hydroxy-4-oxo-1-[(1-phenylcyclohexyl)methyl]pyridine-3-carboxylic acid
CID 58067672
5-Hydroxy-4-oxo-1-[(2-phenylphenyl)methyl]pyridine-3-carboxylic acid
CID 58067514
5-Hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
CID 58067648
5-Hydroxy-4-oxo-1-[(4-phenylphenyl)methyl]pyridine-3-carboxylic acid
CID 58067669
1-Benzyl-5-hydroxy-4-oxo-pyridine-3-carboxylic acid
CID 58067708
1-[(4-Fluorophenyl)methyl]-5-hydroxy-4-oxo-pyridine-3-carboxylic acid
CID 58067778
5-Hydroxy-1-(1-naphthylmethyl)-4-oxo-pyridine-3-carboxylic acid
CID 127050678
5-Hydroxy-1-[1-(1-naphthyl)ethyl]-4-oxo-pyridine-3-carboxylic acid
CID 127050679
1-[[4-[4-(Aminomethyl)phenyl]phenyl]methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid
CID 127050992
1-[(4-Fluoro-3-methylphenyl)methyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid
CID 127051511
1-[1-(4-Fluorophenyl)ethyl]-5-hydroxy-4-oxo-pyridine-3-carboxylic acid
CID 127051875

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid (CID 58067676) is 5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cn(Cc2ccccc2/C=C/c2ccc(C(F)(F)F)cc2)cc(O)c1=O.
What is the InChIKey of 5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is HQZJRXALCCYMPM-VMPITWQZSA-N. The full InChI is InChI=1S/C22H16F3NO4/c23-22(24,25)17-9-6-14(7-10-17)5-8-15-3-1-2-4-16(15)11-26-12-18(21(29)30)20(28)19(27)13-26/h1-10,12-13,27H,11H2,(H,29,30)/b8-5+.
What are the key properties of 5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid?
5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 415.37 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-oxo-1-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58067676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).