[4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate

C31H23Cl2NO7 — CID 19645593

About [4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate

[4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 19645593) has the molecular formula C31H23Cl2NO7 and a molecular weight of 592.43 g/mol. Its IUPAC name is [4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
• PubChem CID: 19645593
• Molecular Formula: C31H23Cl2NO7
• Molecular Weight: 592.43 g/mol
• Exact Mass: 591.09
• IUPAC Name: [4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
• SMILES: CC1C=CCC2C(=O)N(c3ccccc3C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(Cl)c(Cl)c4)cc3)C(=O)C12
• InChI: InChI=1S/C31H23Cl2NO7/c1-17-5-4-7-22-27(17)29(37)34(28(22)36)25-8-3-2-6-21(25)31(39)40-16-26(35)18-9-12-20(13-10-18)41-30(38)19-11-14-23(32)24(33)15-19/h2-6,8-15,17,22,27H,7,16H2,1H3
• InChIKey: ZZCWZHFIXJICPS-UHFFFAOYSA-N
• XLogP: 5.95
• 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	592.43
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate?

The IUPAC name of [4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate (CID 19645593) is [4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate.

What is the SMILES notation for [4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate?

The canonical SMILES for [4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate is CC1C=CCC2C(=O)N(c3ccccc3C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(Cl)c(Cl)c4)cc3)C(=O)C12.

What is the InChIKey of [4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate?

The InChIKey is ZZCWZHFIXJICPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2NO7/c1-17-5-4-7-22-27(17)29(37)34(28(22)36)25-8-3-2-6-21(25)31(39)40-16-26(35)18-9-12-20(13-10-18)41-30(38)19-11-14-23(32)24(33)15-19/h2-6,8-15,17,22,27H,7,16H2,1H3.

What are the key properties of [4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate?

[4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 592.43 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 19645593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).