[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C43H32N4O12 — CID 21173283

About [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21173283) has the molecular formula C43H32N4O12 and a molecular weight of 796.74 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21173283
• Molecular Formula: C43H32N4O12
• Molecular Weight: 796.74 g/mol
• Exact Mass: 796.20
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(C(C#N)(C#N)C4CC(=O)N(c5ccc(C(=O)OCC(=O)c6ccc(OC)cc6)cc5)C4=O)C3=O)cc2)cc1
• InChI: InChI=1S/C43H32N4O12/c1-56-31-15-7-25(8-16-31)35(48)21-58-41(54)27-3-11-29(12-4-27)46-37(50)19-33(39(46)52)43(23-44,24-45)34-20-38(51)47(40(34)53)30-13-5-28(6-14-30)42(55)59-22-36(49)26-9-17-32(57-2)18-10-26/h3-18,33-34H,19-22H2,1-2H3
• InChIKey: PRNXMZMQKHLION-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 227.54 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.74
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21173283) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(C(C#N)(C#N)C4CC(=O)N(c5ccc(C(=O)OCC(=O)c6ccc(OC)cc6)cc5)C4=O)C3=O)cc2)cc1.

What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is PRNXMZMQKHLION-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N4O12/c1-56-31-15-7-25(8-16-31)35(48)21-58-41(54)27-3-11-29(12-4-27)46-37(50)19-33(39(46)52)43(23-44,24-45)34-20-38(51)47(40(34)53)30-13-5-28(6-14-30)42(55)59-22-36(49)26-9-17-32(57-2)18-10-26/h3-18,33-34H,19-22H2,1-2H3.

What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 796.74 g/mol, XLogP of 4.28, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21173283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).