5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid

C16H17NO4 — CID 58067648

IUPAC5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CCCCc2ccccc2)cc(O)c1=O
InChIInChI=1S/C16H17NO4/c18-14-11-17(10-13(15(14)19)16(20)21)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)
InChIKeyWBAOZWHRZKPOBR-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.28
Rot. Bonds6

About 5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid

5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid (PubChem CID 58067648) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
PubChem CID58067648
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CCCCc2ccccc2)cc(O)c1=O
InChIInChI=1S/C16H17NO4/c18-14-11-17(10-13(15(14)19)16(20)21)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)
InChIKeyWBAOZWHRZKPOBR-UHFFFAOYSA-N
XLogP2.28
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxy-4-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
CID 58067537
1-[2-(3-Chlorophenyl)ethyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid
CID 58067671
5-Hydroxy-4-oxo-1-[(1-phenylcyclohexyl)methyl]pyridine-3-carboxylic acid
CID 58067672
1-[2-(4-Chlorophenyl)ethyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid
CID 58067723
5-Hydroxy-4-oxo-1-[(1-phenylcyclobutyl)methyl]pyridine-3-carboxylic acid
CID 58067742
5-Hydroxy-4-oxo-1-[(1-phenylcyclopentyl)methyl]pyridine-3-carboxylic acid
CID 58067745
5-Hydroxy-4-oxo-1-[(1-phenylcyclopropyl)methyl]pyridine-3-carboxylic acid
CID 58067757
1-[2-(2-Chlorophenyl)ethyl]-5-hydroxy-4-oxopyridine-3-carboxylic acid
CID 134141955
5-Hydroxy-4-oxo-1-[(2-phenylphenyl)methyl]pyridine-3-carboxylic acid
CID 58067514
5-Hydroxy-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxylic acid
CID 58067661
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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid (CID 58067648) is 5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid is O=C(O)c1cn(CCCCc2ccccc2)cc(O)c1=O.
What is the InChIKey of 5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid?
The InChIKey is WBAOZWHRZKPOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-14-11-17(10-13(15(14)19)16(20)21)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21).
What are the key properties of 5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid?
5-hydroxy-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.28, 6 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-(4-phenylbutyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 58067648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).