3-(2-oxo-2-phenylacetyl)phthalic acid

C16H10O6 — CID 23508695

IUPAC3-(2-oxo-2-phenylacetyl)phthalic acid
SMILESO=C(C(=O)c1cccc(C(=O)O)c1C(=O)O)c1ccccc1
InChIInChI=1S/C16H10O6/c17-13(9-5-2-1-3-6-9)14(18)10-7-4-8-11(15(19)20)12(10)16(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyMTJOYWQJNAPRIN-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.15
Rot. Bonds5

About 3-(2-oxo-2-phenylacetyl)phthalic acid

3-(2-oxo-2-phenylacetyl)phthalic acid (PubChem CID 23508695) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-(2-oxo-2-phenylacetyl)phthalic acid.

Molecular Properties

Compound Name3-(2-oxo-2-phenylacetyl)phthalic acid
PubChem CID23508695
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name3-(2-oxo-2-phenylacetyl)phthalic acid
SMILESO=C(C(=O)c1cccc(C(=O)O)c1C(=O)O)c1ccccc1
InChIInChI=1S/C16H10O6/c17-13(9-5-2-1-3-6-9)14(18)10-7-4-8-11(15(19)20)12(10)16(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyMTJOYWQJNAPRIN-UHFFFAOYSA-N
XLogP2.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione
CID 54447040
hydron;phthalic acid
CID 67386665
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
2-carboxyphenolate;1,2-diphenylethane-1,2-dione
CID 54725784
sodium 2,3-dicarboxybenzoate
CID 166682302
2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
3-(2,3-dicarboxyphenyl)silylphthalic acid
CID 152543848
3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid
CID 21115380
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
benzoyl 2-chlorobenzoate;3-chlorophthalic acid
CID 174368233

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-phenylacetyl)phthalic acid?
The IUPAC name of 3-(2-oxo-2-phenylacetyl)phthalic acid (CID 23508695) is 3-(2-oxo-2-phenylacetyl)phthalic acid.
What is the SMILES notation for 3-(2-oxo-2-phenylacetyl)phthalic acid?
The canonical SMILES for 3-(2-oxo-2-phenylacetyl)phthalic acid is O=C(C(=O)c1cccc(C(=O)O)c1C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-oxo-2-phenylacetyl)phthalic acid?
The InChIKey is MTJOYWQJNAPRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c17-13(9-5-2-1-3-6-9)14(18)10-7-4-8-11(15(19)20)12(10)16(21)22/h1-8H,(H,19,20)(H,21,22).
What are the key properties of 3-(2-oxo-2-phenylacetyl)phthalic acid?
3-(2-oxo-2-phenylacetyl)phthalic acid has a molecular weight of 298.25 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-phenylacetyl)phthalic acid is sourced from PubChem (CID 23508695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).