(N-benzoylanilino) 3-oxobutanoate

C17H15NO4 — CID 71384277

IUPAC(N-benzoylanilino) 3-oxobutanoate
SMILESCC(=O)CC(=O)ON(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO4/c1-13(19)12-16(20)22-18(15-10-6-3-7-11-15)17(21)14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyHRZYHCDARHYCBT-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.77
Rot. Bonds4

About (N-benzoylanilino) 3-oxobutanoate

(N-benzoylanilino) 3-oxobutanoate (PubChem CID 71384277) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (N-benzoylanilino) 3-oxobutanoate.

Molecular Properties

Compound Name(N-benzoylanilino) 3-oxobutanoate
PubChem CID71384277
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(N-benzoylanilino) 3-oxobutanoate
SMILESCC(=O)CC(=O)ON(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H15NO4/c1-13(19)12-16(20)22-18(15-10-6-3-7-11-15)17(21)14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyHRZYHCDARHYCBT-UHFFFAOYSA-N
XLogP2.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (N-benzoylanilino) 3-oxobutanoate?
The IUPAC name of (N-benzoylanilino) 3-oxobutanoate (CID 71384277) is (N-benzoylanilino) 3-oxobutanoate.
What is the SMILES notation for (N-benzoylanilino) 3-oxobutanoate?
The canonical SMILES for (N-benzoylanilino) 3-oxobutanoate is CC(=O)CC(=O)ON(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (N-benzoylanilino) 3-oxobutanoate?
The InChIKey is HRZYHCDARHYCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-13(19)12-16(20)22-18(15-10-6-3-7-11-15)17(21)14-8-4-2-5-9-14/h2-11H,12H2,1H3.
What are the key properties of (N-benzoylanilino) 3-oxobutanoate?
(N-benzoylanilino) 3-oxobutanoate has a molecular weight of 297.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N-benzoylanilino) 3-oxobutanoate is sourced from PubChem (CID 71384277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).