[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C32H31N3O8 — CID 21171059

About [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21171059) has the molecular formula C32H31N3O8 and a molecular weight of 585.61 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21171059
• Molecular Formula: C32H31N3O8
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.21
• IUPAC Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N4CCN(Cc5ccc6c(c5)OCO6)CC4)C3=O)cc2)c1
• InChI: InChI=1S/C32H31N3O8/c1-40-25-4-2-3-23(16-25)27(36)19-41-32(39)22-6-8-24(9-7-22)35-30(37)17-26(31(35)38)34-13-11-33(12-14-34)18-21-5-10-28-29(15-21)43-20-42-28/h2-10,15-16,26H,11-14,17-20H2,1H3
• InChIKey: YCNUBPAGARLUMW-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 114.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21171059) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N4CCN(Cc5ccc6c(c5)OCO6)CC4)C3=O)cc2)c1.

What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is YCNUBPAGARLUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O8/c1-40-25-4-2-3-23(16-25)27(36)19-41-32(39)22-6-8-24(9-7-22)35-30(37)17-26(31(35)38)34-13-11-33(12-14-34)18-21-5-10-28-29(15-21)43-20-42-28/h2-10,15-16,26H,11-14,17-20H2,1H3.

What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 585.61 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).