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

C23H19Br2NO5 — CID 6567336

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

phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 6567336) has the molecular formula C23H19Br2NO5 and a molecular weight of 549.22 g/mol. Its IUPAC name is phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• PubChem CID: 6567336
• Molecular Formula: C23H19Br2NO5
• Molecular Weight: 549.22 g/mol
• Exact Mass: 546.96
• IUPAC Name: phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• SMILES: O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](Br)[C@@H](Br)C[C@@H]3C2=O)c1)c1ccccc1
• InChI: InChI=1S/C23H19Br2NO5/c24-18-10-16-17(11-19(18)25)22(29)26(21(16)28)15-8-4-7-14(9-15)23(30)31-12-20(27)13-5-2-1-3-6-13/h1-9,16-19H,10-12H2/t16-,17-,18-,19+/m0/s1
• InChIKey: XYRKRNPCLCCLMP-CADBVGFASA-N
• XLogP: 4.15
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.22
LogP ≤ 5	4.15
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 phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The IUPAC name of phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 6567336) is phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

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

The canonical SMILES for phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](Br)[C@@H](Br)C[C@@H]3C2=O)c1)c1ccccc1.

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

The InChIKey is XYRKRNPCLCCLMP-CADBVGFASA-N. The full InChI is InChI=1S/C23H19Br2NO5/c24-18-10-16-17(11-19(18)25)22(29)26(21(16)28)15-8-4-7-14(9-15)23(30)31-12-20(27)13-5-2-1-3-6-13/h1-9,16-19H,10-12H2/t16-,17-,18-,19+/m0/s1.

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

phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 549.22 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenacyl 3-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 6567336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).