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

C33H31NO7 — CID 19645819

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

[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate (PubChem CID 19645819) has the molecular formula C33H31NO7 and a molecular weight of 553.61 g/mol. Its IUPAC name is [4-[2-[2-(5-methyl-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-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
• PubChem CID: 19645819
• Molecular Formula: C33H31NO7
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.21
• IUPAC Name: [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
• SMILES: CC1CCC2C(=O)N(C(Cc3ccccc3)C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)C(=O)C2C1
• InChI: InChI=1S/C33H31NO7/c1-21-12-17-26-27(18-21)31(37)34(30(26)36)28(19-22-8-4-2-5-9-22)33(39)40-20-29(35)23-13-15-25(16-14-23)41-32(38)24-10-6-3-7-11-24/h2-11,13-16,21,26-28H,12,17-20H2,1H3
• InChIKey: RZXFAEUOYFQOMH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-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-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate (CID 19645819) is [4-[2-[2-(5-methyl-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-methyl-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-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate is CC1CCC2C(=O)N(C(Cc3ccccc3)C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)C(=O)C2C1.

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

The InChIKey is RZXFAEUOYFQOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO7/c1-21-12-17-26-27(18-21)31(37)34(30(26)36)28(19-22-8-4-2-5-9-22)33(39)40-20-29(35)23-13-15-25(16-14-23)41-32(38)24-10-6-3-7-11-24/h2-11,13-16,21,26-28H,12,17-20H2,1H3.

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

[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate has a molecular weight of 553.61 g/mol, XLogP of 4.66, 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-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate is sourced from PubChem (CID 19645819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).