[4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate

C32H27Br2NO7 — CID 19645861

About [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate

[4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate (PubChem CID 19645861) has the molecular formula C32H27Br2NO7 and a molecular weight of 697.38 g/mol. Its IUPAC name is [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
• PubChem CID: 19645861
• Molecular Formula: C32H27Br2NO7
• Molecular Weight: 697.38 g/mol
• Exact Mass: 695.02
• IUPAC Name: [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
• SMILES: O=C(COC(=O)C(Cc1ccccc1)N1C(=O)C2CC(Br)C(Br)CC2C1=O)c1ccc(OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C32H27Br2NO7/c33-25-16-23-24(17-26(25)34)30(38)35(29(23)37)27(15-19-7-3-1-4-8-19)32(40)41-18-28(36)20-11-13-22(14-12-20)42-31(39)21-9-5-2-6-10-21/h1-14,23-27H,15-18H2
• InChIKey: PTTPMQBYANXMEW-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.38
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?

The IUPAC name of [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate (CID 19645861) is [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate.

What is the SMILES notation for [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?

The canonical SMILES for [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate is O=C(COC(=O)C(Cc1ccccc1)N1C(=O)C2CC(Br)C(Br)CC2C1=O)c1ccc(OC(=O)c2ccccc2)cc1.

What is the InChIKey of [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?

The InChIKey is PTTPMQBYANXMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Br2NO7/c33-25-16-23-24(17-26(25)34)30(38)35(29(23)37)27(15-19-7-3-1-4-8-19)32(40)41-18-28(36)20-11-13-22(14-12-20)42-31(39)21-9-5-2-6-10-21/h1-14,23-27H,15-18H2.

What are the key properties of [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate?

[4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate has a molecular weight of 697.38 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate is sourced from PubChem (CID 19645861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).