2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid

C16H13NO4 — CID 22613036

IUPAC2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(Cc2ccccn2)c1
InChIInChI=1S/C16H13NO4/c18-14(10-15(19)16(20)21)12-5-3-4-11(8-12)9-13-6-1-2-7-17-13/h1-8H,9-10H2,(H,20,21)
InChIKeyWIZBIAJDQLPLKT-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.90
Rot. Bonds6

About 2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid

2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid (PubChem CID 22613036) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
PubChem CID22613036
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(Cc2ccccn2)c1
InChIInChI=1S/C16H13NO4/c18-14(10-15(19)16(20)21)12-5-3-4-11(8-12)9-13-6-1-2-7-17-13/h1-8H,9-10H2,(H,20,21)
InChIKeyWIZBIAJDQLPLKT-UHFFFAOYSA-N
XLogP1.90
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid
CID 22613104
2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid
CID 22613120
3,3,3-trifluoro-2-methyl-2-[[3-(pyridin-2-ylmethyl)benzoyl]amino]propanoic acid
CID 167884610
2,4-dioxo-4-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]butanoic acid
CID 91151493
4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613056
2,4-dioxo-4-[2-(pyridin-2-ylmethyl)furan-3-yl]butanoic acid
CID 90980033
1-(3-propylphenyl)-2-pyridin-2-ylethanone
CID 116543105
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613019
3-chloro-5-(pyridin-2-ylmethyl)benzoic acid
CID 107957282
2-[[3,5-bis(pyridin-2-ylmethyl)phenyl]methyl]pyridine
CID 102075718
3-oxo-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 102234841

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid (CID 22613036) is 2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid is O=C(O)C(=O)CC(=O)c1cccc(Cc2ccccn2)c1.
What is the InChIKey of 2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid?
The InChIKey is WIZBIAJDQLPLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-14(10-15(19)16(20)21)12-5-3-4-11(8-12)9-13-6-1-2-7-17-13/h1-8H,9-10H2,(H,20,21).
What are the key properties of 2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid?
2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid is sourced from PubChem (CID 22613036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).