[4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate

C31H25Br2NO7 — CID 124678258

About [4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate

[4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate (PubChem CID 124678258) has the molecular formula C31H25Br2NO7 and a molecular weight of 683.35 g/mol. Its IUPAC name is [4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate
• PubChem CID: 124678258
• Molecular Formula: C31H25Br2NO7
• Molecular Weight: 683.35 g/mol
• Exact Mass: 681.00
• IUPAC Name: [4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(N4C(=O)[C@H]5C[C@H](Br)[C@@H](Br)C[C@H]5C4=O)cc3)cc2)cc1
• InChI: InChI=1S/C31H25Br2NO7/c1-17-2-4-20(5-3-17)31(39)41-22-12-8-18(9-13-22)27(35)16-40-30(38)19-6-10-21(11-7-19)34-28(36)23-14-25(32)26(33)15-24(23)29(34)37/h2-13,23-26H,14-16H2,1H3/t23-,24+,25-,26-/m0/s1
• InChIKey: JHKJDVOEKAVXOC-QYOOZWMWSA-N
• XLogP: 5.68
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.35
LogP ≤ 5	5.68
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-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate?

The IUPAC name of [4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate (CID 124678258) is [4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate.

What is the SMILES notation for [4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate?

The canonical SMILES for [4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(N4C(=O)[C@H]5C[C@H](Br)[C@@H](Br)C[C@H]5C4=O)cc3)cc2)cc1.

What is the InChIKey of [4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate?

The InChIKey is JHKJDVOEKAVXOC-QYOOZWMWSA-N. The full InChI is InChI=1S/C31H25Br2NO7/c1-17-2-4-20(5-3-17)31(39)41-22-12-8-18(9-13-22)27(35)16-40-30(38)19-6-10-21(11-7-19)34-28(36)23-14-25(32)26(33)15-24(23)29(34)37/h2-13,23-26H,14-16H2,1H3/t23-,24+,25-,26-/m0/s1.

What are the key properties of [4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate?

[4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate has a molecular weight of 683.35 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 124678258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).