[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate

C27H21NO6 — CID 2898820

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1
InChIInChI=1S/C27H21NO6/c1-15-4-6-19(7-5-15)24(30)17(3)34-27(33)20-10-13-22-23(14-20)26(32)28(25(22)31)21-11-8-18(9-12-21)16(2)29/h4-14,17H,1-3H3
InChIKeyZTJGIZVXKAOXDY-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.43
Rot. Bonds6

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2898820) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2898820
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1
InChIInChI=1S/C27H21NO6/c1-15-4-6-19(7-5-15)24(30)17(3)34-27(33)20-10-13-22-23(14-20)26(32)28(25(22)31)21-11-8-18(9-12-21)16(2)29/h4-14,17H,1-3H3
InChIKeyZTJGIZVXKAOXDY-UHFFFAOYSA-N
XLogP4.43
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate 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

[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
CID 5062804
methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 159791787
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 4092095
(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2902217
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2283483
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124484
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 827675
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46622263
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2898820) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate is CC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is ZTJGIZVXKAOXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c1-15-4-6-19(7-5-15)24(30)17(3)34-27(33)20-10-13-22-23(14-20)26(32)28(25(22)31)21-11-8-18(9-12-21)16(2)29/h4-14,17H,1-3H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2898820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).