[2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C36H31N3O8 — CID 3642268

About [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3642268) has the molecular formula C36H31N3O8 and a molecular weight of 633.66 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 3642268
• Molecular Formula: C36H31N3O8
• Molecular Weight: 633.66 g/mol
• Exact Mass: 633.21
• IUPAC Name: [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C(Cc2ccccc2)C(=O)OCC(=O)Nc2ccc(C)cc2)C3=O)cc1
• InChI: InChI=1S/C36H31N3O8/c1-22-8-13-26(14-9-22)37-31(40)20-46-35(44)25-12-17-28-29(19-25)34(43)39(33(28)42)30(18-24-6-4-3-5-7-24)36(45)47-21-32(41)38-27-15-10-23(2)11-16-27/h3-17,19,30H,18,20-21H2,1-2H3,(H,37,40)(H,38,41)
• InChIKey: XKEACFUCLQDITN-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 3642268) is [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C(Cc2ccccc2)C(=O)OCC(=O)Nc2ccc(C)cc2)C3=O)cc1.

What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is XKEACFUCLQDITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O8/c1-22-8-13-26(14-9-22)37-31(40)20-46-35(44)25-12-17-28-29(19-25)34(43)39(33(28)42)30(18-24-6-4-3-5-7-24)36(45)47-21-32(41)38-27-15-10-23(2)11-16-27/h3-17,19,30H,18,20-21H2,1-2H3,(H,37,40)(H,38,41).

What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

[2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 633.66 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3642268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).