2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid

C18H19NO3 — CID 175912120

IUPAC2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid
SMILESO=CCCCC(Cc1ccccc1)(C(=O)O)c1cccnc1
InChIInChI=1S/C18H19NO3/c20-12-5-4-10-18(17(21)22,16-9-6-11-19-14-16)13-15-7-2-1-3-8-15/h1-3,6-9,11-12,14H,4-5,10,13H2,(H,21,22)
InChIKeyLYQWVYKNMYLBDP-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.02
Rot. Bonds8

About 2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid

2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid (PubChem CID 175912120) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid.

Molecular Properties

Compound Name2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid
PubChem CID175912120
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid
SMILESO=CCCCC(Cc1ccccc1)(C(=O)O)c1cccnc1
InChIInChI=1S/C18H19NO3/c20-12-5-4-10-18(17(21)22,16-9-6-11-19-14-16)13-15-7-2-1-3-8-15/h1-3,6-9,11-12,14H,4-5,10,13H2,(H,21,22)
InChIKeyLYQWVYKNMYLBDP-UHFFFAOYSA-N
XLogP3.02
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-2-phenyl-4-pyridin-3-ylbutanoic acid
CID 106489353
4-oxo-2-phenyl-2-pyridin-3-ylbutanamide
CID 174457526
2-benzyl-8-methyl-2-phenylnonanoic acid
CID 154389519
2-methyl-2,3-dipyridin-3-ylpropanamide
CID 126521442
2-(benzylamino)-2-pyridin-3-ylpropanamide
CID 54891500
ethyl 2-methyl-5-phenyl-2-pyridin-3-ylpentanoate
CID 175234972
3-benzylpyridine;formic acid
CID 174503454
1,1,2-tripyridin-3-ylethanol
CID 57425683
2-(3-aminophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048325
2-(methylamino)-2-pyridin-3-ylpropanoic acid
CID 43753628
2-(2-oxoethyl)-2-phenyltetradecanoic acid
CID 175108825
2,2-dipyridin-3-ylhexanediamide
CID 174727979

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid?
The IUPAC name of 2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid (CID 175912120) is 2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid.
What is the SMILES notation for 2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid?
The canonical SMILES for 2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid is O=CCCCC(Cc1ccccc1)(C(=O)O)c1cccnc1.
What is the InChIKey of 2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid?
The InChIKey is LYQWVYKNMYLBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c20-12-5-4-10-18(17(21)22,16-9-6-11-19-14-16)13-15-7-2-1-3-8-15/h1-3,6-9,11-12,14H,4-5,10,13H2,(H,21,22).
What are the key properties of 2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid?
2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-oxo-2-pyridin-3-ylhexanoic acid is sourced from PubChem (CID 175912120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).