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

C21H18N2O5 — CID 58307217

IUPAC2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
SMILESCOc1ccccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C21H18N2O5/c1-28-18-8-3-2-6-14(18)22-15-7-4-5-13-19(15)21(27)23(20(13)26)16-10-9-12(24)11-17(16)25/h2-8,16,22H,9-11H2,1H3
InChIKeyDBPCGCZDERGFEX-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.73
Rot. Bonds4

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

2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione (PubChem CID 58307217) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
PubChem CID58307217
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione
SMILESCOc1ccccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C21H18N2O5/c1-28-18-8-3-2-6-14(18)22-15-7-4-5-13-19(15)21(27)23(20(13)26)16-10-9-12(24)11-17(16)25/h2-8,16,22H,9-11H2,1H3
InChIKeyDBPCGCZDERGFEX-UHFFFAOYSA-N
XLogP2.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.73
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'}

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Related Compounds

2-(2,4-dioxocyclohexyl)-4-(2-phenoxyanilino)isoindole-1,3-dione
CID 58307183
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-[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-ethoxyisoindole-1,3-dione
CID 162711688
4-(2,5-dimethoxyanilino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 58827357
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-(4-methyl-3-methylidene-1-oxoisoindol-2-yl)cyclohexane-1,3-dione
CID 159073499
2-(2,6-dioxopiperidin-3-yl)-4-(4-methoxyanilino)isoindole-1,3-dione;ethane
CID 143421244
2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
CID 149326479

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione (CID 58307217) is 2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione is COc1ccccc1Nc1cccc2c1C(=O)N(C1CCC(=O)CC1=O)C2=O.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione?
The InChIKey is DBPCGCZDERGFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-28-18-8-3-2-6-14(18)22-15-7-4-5-13-19(15)21(27)23(20(13)26)16-10-9-12(24)11-17(16)25/h2-8,16,22H,9-11H2,1H3.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-(2-methoxyanilino)isoindole-1,3-dione has a molecular weight of 378.38 g/mol, XLogP of 2.73, 4 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-methoxyanilino)isoindole-1,3-dione is sourced from PubChem (CID 58307217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).