2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid

C16H15NO4 — CID 143555857

IUPAC2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid
SMILESO=C(CCCOc1ncccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H15NO4/c18-14(12-6-2-1-3-7-12)9-5-11-21-15-13(16(19)20)8-4-10-17-15/h1-4,6-8,10H,5,9,11H2,(H,19,20)
InChIKeyOPCAMRPYEGEVRX-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.82
Rot. Bonds7

About 2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid

2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid (PubChem CID 143555857) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid
PubChem CID143555857
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid
SMILESO=C(CCCOc1ncccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H15NO4/c18-14(12-6-2-1-3-7-12)9-5-11-21-15-13(16(19)20)8-4-10-17-15/h1-4,6-8,10H,5,9,11H2,(H,19,20)
InChIKeyOPCAMRPYEGEVRX-UHFFFAOYSA-N
XLogP2.82
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butanoylphenoxy)pyridine-3-carboxylic acid
CID 166523916
2-but-3-enoxypyridine-3-carboxylic acid
CID 43128784
2-but-3-ynoxypyridine-3-carboxylic acid
CID 106794654
2-(2-oxopropoxy)pyridine-3-carboxylic acid
CID 89326483
2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid
CID 117063605
2-but-2-enoxypyridine-3-carboxylic acid
CID 76938057
2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid
CID 176683313
2-(4-propanoylphenoxy)pyridine-3-carboxylic acid
CID 45422631
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
1,15-diphenylpentadecane-1,15-dione
CID 159981687
2-(2-aminopropoxy)pyridine-3-carboxylic acid
CID 117096540
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid (CID 143555857) is 2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid is O=C(CCCOc1ncccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid?
The InChIKey is OPCAMRPYEGEVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-14(12-6-2-1-3-7-12)9-5-11-21-15-13(16(19)20)8-4-10-17-15/h1-4,6-8,10H,5,9,11H2,(H,19,20).
What are the key properties of 2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid?
2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-4-phenylbutoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 143555857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).