3-(4-benzoylphenyl)-3-oxopropanoic acid

C16H12O4 — CID 170886863

IUPAC3-(4-benzoylphenyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O4/c17-14(10-15(18)19)11-6-8-13(9-7-11)16(20)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19)
InChIKeyFUFYEFJDVXUENT-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.58
Rot. Bonds5

About 3-(4-benzoylphenyl)-3-oxopropanoic acid

3-(4-benzoylphenyl)-3-oxopropanoic acid (PubChem CID 170886863) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(4-benzoylphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-benzoylphenyl)-3-oxopropanoic acid
PubChem CID170886863
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name3-(4-benzoylphenyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O4/c17-14(10-15(18)19)11-6-8-13(9-7-11)16(20)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19)
InChIKeyFUFYEFJDVXUENT-UHFFFAOYSA-N
XLogP2.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-benzoylphenyl)-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-3-phenylpropanoic acid;silver
CID 87120895
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
diphenylmethanone;gold
CID 174931146
diphenylmethanone
CID 3102
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
bis(diphenylmethanone);dihydrochloride
CID 69107757
1,2-diphenylethanone;diphenylmethanone
CID 141067729
diphenylmethanone;hydron;fluoride
CID 21465824
diphenylmethanone;ethane
CID 158014879

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(4-benzoylphenyl)-3-oxopropanoic acid (CID 170886863) is 3-(4-benzoylphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-benzoylphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-benzoylphenyl)-3-oxopropanoic acid is O=C(O)CC(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-benzoylphenyl)-3-oxopropanoic acid?
The InChIKey is FUFYEFJDVXUENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-14(10-15(18)19)11-6-8-13(9-7-11)16(20)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19).
What are the key properties of 3-(4-benzoylphenyl)-3-oxopropanoic acid?
3-(4-benzoylphenyl)-3-oxopropanoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 170886863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).