[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C24H21Br2NO5 — CID 98339685

About [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 98339685) has the molecular formula C24H21Br2NO5 and a molecular weight of 563.24 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• PubChem CID: 98339685
• Molecular Formula: C24H21Br2NO5
• Molecular Weight: 563.24 g/mol
• Exact Mass: 560.98
• IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](Br)[C@@H](Br)C[C@H]4C3=O)c2)cc1
• InChI: InChI=1S/C24H21Br2NO5/c1-13-5-7-14(8-6-13)21(28)12-32-24(31)15-3-2-4-16(9-15)27-22(29)17-10-19(25)20(26)11-18(17)23(27)30/h2-9,17-20H,10-12H2,1H3/t17-,18+,19-,20-/m0/s1
• InChIKey: JUFLTTLNXCTGTK-YRPNKDGESA-N
• XLogP: 4.46
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.24
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 98339685) is [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

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

The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](Br)[C@@H](Br)C[C@H]4C3=O)c2)cc1.

What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The InChIKey is JUFLTTLNXCTGTK-YRPNKDGESA-N. The full InChI is InChI=1S/C24H21Br2NO5/c1-13-5-7-14(8-6-13)21(28)12-32-24(31)15-3-2-4-16(9-15)27-22(29)17-10-19(25)20(26)11-18(17)23(27)30/h2-9,17-20H,10-12H2,1H3/t17-,18+,19-,20-/m0/s1.

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

[2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 563.24 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methylphenyl)-2-oxoethyl] 3-[(3aS,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 98339685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).