1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid

C28H21NO5 — CID 174668651

IUPAC1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.O=C(O)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H11NO3.C14H10O2/c16-13(14(17)18)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H,(H,17,18);1-10H
InChIKeyDKSGLMDRCUPSFD-UHFFFAOYSA-N
MW451.48 g/mol
LogP5.19
Rot. Bonds5

About 1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid

1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid (PubChem CID 174668651) has the molecular formula C28H21NO5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid.

Molecular Properties

Compound Name1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid
PubChem CID174668651
Molecular FormulaC28H21NO5
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC Name1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.O=C(O)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H11NO3.C14H10O2/c16-13(14(17)18)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H,(H,17,18);1-10H
InChIKeyDKSGLMDRCUPSFD-UHFFFAOYSA-N
XLogP5.19
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
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'}

Analyze 1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic 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

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
N-(2-oxo-2-phenylacetyl)-N-phenylbenzamide
CID 11782445
2-(N-carboxyanilino)-2-oxoacetic acid
CID 69036482
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
2-bromo-N,N-diphenylprop-2-enamide
CID 15519224
cobalt;bis(diphenylcarbamic acid)
CID 155679078
N,N',N'-triphenyloxamide
CID 54357836

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid?
The IUPAC name of 1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid (CID 174668651) is 1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid.
What is the SMILES notation for 1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid?
The canonical SMILES for 1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid is O=C(C(=O)c1ccccc1)c1ccccc1.O=C(O)C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid?
The InChIKey is DKSGLMDRCUPSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3.C14H10O2/c16-13(14(17)18)15(11-7-3-1-4-8-11)12-9-5-2-6-10-12;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H,(H,17,18);1-10H.
What are the key properties of 1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid?
1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid has a molecular weight of 451.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethane-1,2-dione;2-oxo-2-(N-phenylanilino)acetic acid is sourced from PubChem (CID 174668651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).