[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate

C28H26N2O7 — CID 4051388

About [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4051388) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 4051388
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: CCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(OC)cc2)C3=O)cc1
• InChI: InChI=1S/C28H26N2O7/c1-4-36-22-12-8-20(9-13-22)29-25(31)17(2)37-28(34)19-7-14-23-24(15-19)27(33)30(26(23)32)16-18-5-10-21(35-3)11-6-18/h5-15,17H,4,16H2,1-3H3,(H,29,31)
• InChIKey: IWVWTRJFYCQHIQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate (CID 4051388) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate is CCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(OC)cc2)C3=O)cc1.

What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is IWVWTRJFYCQHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-4-36-22-12-8-20(9-13-22)29-25(31)17(2)37-28(34)19-7-14-23-24(15-19)27(33)30(26(23)32)16-18-5-10-21(35-3)11-6-18/h5-15,17H,4,16H2,1-3H3,(H,29,31).

What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 502.52 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4051388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).