2,4-dioxo-4-(2-phenylphenyl)butanoic acid

C16H12O4 — CID 23623031

IUPAC2,4-dioxo-4-(2-phenylphenyl)butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C16H12O4/c17-14(10-15(18)16(19)20)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
InChIKeyCHZNDTRZILLDAC-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.58
Rot. Bonds5

About 2,4-dioxo-4-(2-phenylphenyl)butanoic acid

2,4-dioxo-4-(2-phenylphenyl)butanoic acid (PubChem CID 23623031) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2,4-dioxo-4-(2-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-(2-phenylphenyl)butanoic acid
PubChem CID23623031
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name2,4-dioxo-4-(2-phenylphenyl)butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C16H12O4/c17-14(10-15(18)16(19)20)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
InChIKeyCHZNDTRZILLDAC-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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluorophenyl)-2,4-dioxobutanoic acid
CID 23090222
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472
2-methyl-4-oxo-4-(2-phenylphenyl)butanoic acid
CID 70461221
3-[2-(4-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887239
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
acetylene;2-phenylbenzoic acid
CID 67726329
1-(2-phenylphenyl)hex-5-en-1-one
CID 69047929
azulene-1-carbohydrazide
CID 45118106
3-hydroxy-2-methoxy-3-(2-phenylphenyl)prop-2-enoic acid
CID 70600588
(2R)-2-[[4-oxo-4-(2-phenylphenyl)butanoyl]amino]-3-sulfopropanoic acid
CID 87371972
2-oxo-2-(2-phenylphenyl)acetyl chloride
CID 87185845
2-hydroxy-1-[2-[4-(methylamino)phenyl]phenyl]ethanone
CID 21043155

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-(2-phenylphenyl)butanoic acid?
The IUPAC name of 2,4-dioxo-4-(2-phenylphenyl)butanoic acid (CID 23623031) is 2,4-dioxo-4-(2-phenylphenyl)butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-(2-phenylphenyl)butanoic acid?
The canonical SMILES for 2,4-dioxo-4-(2-phenylphenyl)butanoic acid is O=C(O)C(=O)CC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of 2,4-dioxo-4-(2-phenylphenyl)butanoic acid?
The InChIKey is CHZNDTRZILLDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-14(10-15(18)16(19)20)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20).
What are the key properties of 2,4-dioxo-4-(2-phenylphenyl)butanoic acid?
2,4-dioxo-4-(2-phenylphenyl)butanoic 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 2,4-dioxo-4-(2-phenylphenyl)butanoic acid is sourced from PubChem (CID 23623031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).