2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione

C26H20N2O5 — CID 58307183

IUPAC2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(Nc4ccccc4Oc4ccccc4)c3C2=O)C(=O)C1
InChIInChI=1S/C26H20N2O5/c29-16-13-14-21(22(30)15-16)28-25(31)18-9-6-11-20(24(18)26(28)32)27-19-10-4-5-12-23(19)33-17-7-2-1-3-8-17/h1-12,21,27H,13-15H2
InChIKeyYGQAUZILOOMCLA-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.51
Rot. Bonds5

About 2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione (PubChem CID 58307183) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione
PubChem CID58307183
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(Nc4ccccc4Oc4ccccc4)c3C2=O)C(=O)C1
InChIInChI=1S/C26H20N2O5/c29-16-13-14-21(22(30)15-16)28-25(31)18-9-6-11-20(24(18)26(28)32)27-19-10-4-5-12-23(19)33-17-7-2-1-3-8-17/h1-12,21,27H,13-15H2
InChIKeyYGQAUZILOOMCLA-UHFFFAOYSA-N
XLogP4.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione 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

2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
CID 58307217
4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58307150
4-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58307158
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione
CID 58307272
2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride
CID 123692757
2-(2,4-dioxocyclohexyl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 162264033
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 139184599
4-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
CID 159073499
3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 58827357

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione (CID 58307183) is 2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(Nc4ccccc4Oc4ccccc4)c3C2=O)C(=O)C1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione?
The InChIKey is YGQAUZILOOMCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c29-16-13-14-21(22(30)15-16)28-25(31)18-9-6-11-20(24(18)26(28)32)27-19-10-4-5-12-23(19)33-17-7-2-1-3-8-17/h1-12,21,27H,13-15H2.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione has a molecular weight of 440.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione is sourced from PubChem (CID 58307183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).