3,5-dioxo-2,5-diphenylpentanoic acid

C17H14O4 — CID 54247334

IUPAC3,5-dioxo-2,5-diphenylpentanoic acid
SMILESO=C(CC(=O)C(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14O4/c18-14(12-7-3-1-4-8-12)11-15(19)16(17(20)21)13-9-5-2-6-10-13/h1-10,16H,11H2,(H,20,21)
InChIKeyQUESOBUHCHANQN-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.70
Rot. Bonds6

About 3,5-dioxo-2,5-diphenylpentanoic acid

3,5-dioxo-2,5-diphenylpentanoic acid (PubChem CID 54247334) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3,5-dioxo-2,5-diphenylpentanoic acid.

Molecular Properties

Compound Name3,5-dioxo-2,5-diphenylpentanoic acid
PubChem CID54247334
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name3,5-dioxo-2,5-diphenylpentanoic acid
SMILESO=C(CC(=O)C(C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14O4/c18-14(12-7-3-1-4-8-12)11-15(19)16(17(20)21)13-9-5-2-6-10-13/h1-10,16H,11H2,(H,20,21)
InChIKeyQUESOBUHCHANQN-UHFFFAOYSA-N
XLogP2.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione
CID 11839356
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
4-benzoyloxy-3-oxo-2-phenylbutanoic acid
CID 154394086
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
2-methyl-1,5-diphenylpentane-1,3,5-trione
CID 14303545
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-2,5-diphenylpentanoic acid?
The IUPAC name of 3,5-dioxo-2,5-diphenylpentanoic acid (CID 54247334) is 3,5-dioxo-2,5-diphenylpentanoic acid.
What is the SMILES notation for 3,5-dioxo-2,5-diphenylpentanoic acid?
The canonical SMILES for 3,5-dioxo-2,5-diphenylpentanoic acid is O=C(CC(=O)C(C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3,5-dioxo-2,5-diphenylpentanoic acid?
The InChIKey is QUESOBUHCHANQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c18-14(12-7-3-1-4-8-12)11-15(19)16(17(20)21)13-9-5-2-6-10-13/h1-10,16H,11H2,(H,20,21).
What are the key properties of 3,5-dioxo-2,5-diphenylpentanoic acid?
3,5-dioxo-2,5-diphenylpentanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-2,5-diphenylpentanoic acid is sourced from PubChem (CID 54247334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).