4-benzoyloxy-3-oxo-2-phenylbutanoic acid

C17H14O5 — CID 154394086

IUPAC4-benzoyloxy-3-oxo-2-phenylbutanoic acid
SMILESO=C(OCC(=O)C(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14O5/c18-14(11-22-17(21)13-9-5-2-6-10-13)15(16(19)20)12-7-3-1-4-8-12/h1-10,15H,11H2,(H,19,20)
InChIKeyJGEHOKSNHCJGHR-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.28
Rot. Bonds6

About 4-benzoyloxy-3-oxo-2-phenylbutanoic acid

4-benzoyloxy-3-oxo-2-phenylbutanoic acid (PubChem CID 154394086) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-benzoyloxy-3-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-benzoyloxy-3-oxo-2-phenylbutanoic acid
PubChem CID154394086
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name4-benzoyloxy-3-oxo-2-phenylbutanoic acid
SMILESO=C(OCC(=O)C(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14O5/c18-14(11-22-17(21)13-9-5-2-6-10-13)15(16(19)20)12-7-3-1-4-8-12/h1-10,15H,11H2,(H,19,20)
InChIKeyJGEHOKSNHCJGHR-UHFFFAOYSA-N
XLogP2.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-oxo-2-phenylpropyl) benzoate
CID 57075973
[(2R)-2-phenylpropyl] benzoate
CID 101021839
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
CID 172688243
CID 172688243
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
potassium hydroxymethyl benzoate
CID 22993318
2-benzoyloxyethyl benzoate;ethene
CID 67969171
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537

Frequently Asked Questions

What is the IUPAC name of 4-benzoyloxy-3-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-benzoyloxy-3-oxo-2-phenylbutanoic acid (CID 154394086) is 4-benzoyloxy-3-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-benzoyloxy-3-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-benzoyloxy-3-oxo-2-phenylbutanoic acid is O=C(OCC(=O)C(C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-benzoyloxy-3-oxo-2-phenylbutanoic acid?
The InChIKey is JGEHOKSNHCJGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c18-14(11-22-17(21)13-9-5-2-6-10-13)15(16(19)20)12-7-3-1-4-8-12/h1-10,15H,11H2,(H,19,20).
What are the key properties of 4-benzoyloxy-3-oxo-2-phenylbutanoic acid?
4-benzoyloxy-3-oxo-2-phenylbutanoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyloxy-3-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 154394086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).