2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid

C16H17NO3 — CID 114333958

IUPAC2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(CCCCc2ccccc2)c1=O
InChIInChI=1S/C16H17NO3/c18-15-14(16(19)20)10-6-12-17(15)11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H,19,20)
InChIKeyRITBPTMOIXMXJG-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.57
Rot. Bonds6

About 2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid

2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid (PubChem CID 114333958) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
PubChem CID114333958
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(CCCCc2ccccc2)c1=O
InChIInChI=1S/C16H17NO3/c18-15-14(16(19)20)10-6-12-17(15)11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H,19,20)
InChIKeyRITBPTMOIXMXJG-UHFFFAOYSA-N
XLogP2.57
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-2-oxopyridine-3-carboxylic acid
CID 22498647
1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone
CID 114334265
5-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]pentanoic acid
CID 82151546
5-bromo-2-oxo-1-(2-phenylethyl)pyridine-3-carboxylic acid
CID 165416856
2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
CID 2763481
3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid
CID 102604848
5-[2-oxo-3-(2-phenylethoxy)-1-pyridinyl]pentanoic acid
CID 94758205
3-bromo-1-(2-phenylethyl)pyridin-2-one
CID 114761280
1-(3-aminopropyl)-3-(3-phenylpropoxy)pyridin-2-one
CID 82056281
2-oxo-1-(pyrimidin-5-ylmethyl)pyridine-3-carboxylic acid
CID 170993532
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 22309095
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid (CID 114333958) is 2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid is O=C(O)c1cccn(CCCCc2ccccc2)c1=O.
What is the InChIKey of 2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid?
The InChIKey is RITBPTMOIXMXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-15-14(16(19)20)10-6-12-17(15)11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H,19,20).
What are the key properties of 2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid?
2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 114333958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).