4-(N-benzylanilino)-2,4-dioxobutanoic acid

C17H15NO4 — CID 504942

IUPAC4-(N-benzylanilino)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO4/c19-15(17(21)22)11-16(20)18(14-9-5-2-6-10-14)12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,21,22)
InChIKeyAKAGAPUAYYDFIF-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.26
Rot. Bonds6

About 4-(N-benzylanilino)-2,4-dioxobutanoic acid

4-(N-benzylanilino)-2,4-dioxobutanoic acid (PubChem CID 504942) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-(N-benzylanilino)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(N-benzylanilino)-2,4-dioxobutanoic acid
PubChem CID504942
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name4-(N-benzylanilino)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO4/c19-15(17(21)22)11-16(20)18(14-9-5-2-6-10-14)12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,21,22)
InChIKeyAKAGAPUAYYDFIF-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(3-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2911491
1-(4-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741827
1-(2-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2911975
Carboxyfentanyl
CID 23635044
Nygerone A
CID 25209072
11,12-Didehydro-gamma-oxodibenz[b,f]azocine-5(6H)-butanoic acid
CID 91757805
4-(dibenzo[b,f]azocin-5(6H)-yl)-4-oxobutanoic acid
CID 102366591
Oxamic Acid/Ester, 22
CID 16112058
2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid
CID 504882
2,4-dioxo-4-(N-phenethylanilino)butanoic acid
CID 504884
2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid
CID 504886
2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid
CID 504927

Frequently Asked Questions

What is the IUPAC name of 4-(N-benzylanilino)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(N-benzylanilino)-2,4-dioxobutanoic acid (CID 504942) is 4-(N-benzylanilino)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(N-benzylanilino)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(N-benzylanilino)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 4-(N-benzylanilino)-2,4-dioxobutanoic acid?
The InChIKey is AKAGAPUAYYDFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-15(17(21)22)11-16(20)18(14-9-5-2-6-10-14)12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,21,22).
What are the key properties of 4-(N-benzylanilino)-2,4-dioxobutanoic acid?
4-(N-benzylanilino)-2,4-dioxobutanoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-benzylanilino)-2,4-dioxobutanoic acid is sourced from PubChem (CID 504942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).