[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C30H30N2O5 — CID 4051271

About [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4051271) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 4051271
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: CCc1cccc(CC)c1NC(=O)C(C)OC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O
• InChI: InChI=1S/C30H30N2O5/c1-6-20-9-8-10-21(7-2)26(20)31-27(33)19(5)37-30(36)22-13-14-23-24(16-22)29(35)32(28(23)34)25-15-17(3)11-12-18(25)4/h8-16,19H,6-7H2,1-5H3,(H,31,33)
• InChIKey: WXKIYJHIEICIHM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 4051271) is [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCc1cccc(CC)c1NC(=O)C(C)OC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O.

What is the InChIKey of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is WXKIYJHIEICIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-6-20-9-8-10-21(7-2)26(20)31-27(33)19(5)37-30(36)22-13-14-23-24(16-22)29(35)32(28(23)34)25-15-17(3)11-12-18(25)4/h8-16,19H,6-7H2,1-5H3,(H,31,33).

What are the key properties of [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4051271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).