(2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate

C34H35F3N2O8 — CID 89262626

About (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate (PubChem CID 89262626) has the molecular formula C34H35F3N2O8 and a molecular weight of 656.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate
• PubChem CID: 89262626
• Molecular Formula: C34H35F3N2O8
• Molecular Weight: 656.65 g/mol
• Exact Mass: 656.23
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate
• SMILES: COc1ccc(C(OCCCCCCNC(=O)C(F)(F)F)(c2ccc(OC)cc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1
• InChI: InChI=1S/C34H35F3N2O8/c1-44-27-15-11-25(12-16-27)33(26-13-17-28(45-2)18-14-26,46-22-6-4-3-5-21-38-32(43)34(35,36)37)24-9-7-23(8-10-24)31(42)47-39-29(40)19-20-30(39)41/h7-18H,3-6,19-22H2,1-2H3,(H,38,43)
• InChIKey: TYOJVGJQZDLEEV-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate (CID 89262626) is (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate is COc1ccc(C(OCCCCCCNC(=O)C(F)(F)F)(c2ccc(OC)cc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate?

The InChIKey is TYOJVGJQZDLEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N2O8/c1-44-27-15-11-25(12-16-27)33(26-13-17-28(45-2)18-14-26,46-22-6-4-3-5-21-38-32(43)34(35,36)37)24-9-7-23(8-10-24)31(42)47-39-29(40)19-20-30(39)41/h7-18H,3-6,19-22H2,1-2H3,(H,38,43).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate?

(2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate has a molecular weight of 656.65 g/mol, XLogP of 5.47, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[bis(4-methoxyphenyl)-[6-[(2,2,2-trifluoroacetyl)amino]hexoxy]methyl]benzoate is sourced from PubChem (CID 89262626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).