[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate

C33H27Cl2NO7 — CID 19645909

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

[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 19645909) has the molecular formula C33H27Cl2NO7 and a molecular weight of 620.49 g/mol. Its IUPAC name is [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
• PubChem CID: 19645909
• Molecular Formula: C33H27Cl2NO7
• Molecular Weight: 620.49 g/mol
• Exact Mass: 619.12
• IUPAC Name: [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
• SMILES: CC1=CCC2C(=O)N(C(Cc3ccccc3)C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(Cl)c(Cl)c4)cc3)C(=O)C2C1
• InChI: InChI=1S/C33H27Cl2NO7/c1-19-7-13-24-25(15-19)31(39)36(30(24)38)28(16-20-5-3-2-4-6-20)33(41)42-18-29(37)21-8-11-23(12-9-21)43-32(40)22-10-14-26(34)27(35)17-22/h2-12,14,17,24-25,28H,13,15-16,18H2,1H3
• InChIKey: MELVTWDQIGEFCS-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.49
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_misc_B(2)', 'substructure': 'N/A'}, {'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-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate?

The IUPAC name of [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate (CID 19645909) is [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate.

What is the SMILES notation for [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate?

The canonical SMILES for [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate is CC1=CCC2C(=O)N(C(Cc3ccccc3)C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(Cl)c(Cl)c4)cc3)C(=O)C2C1.

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

The InChIKey is MELVTWDQIGEFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2NO7/c1-19-7-13-24-25(15-19)31(39)36(30(24)38)28(16-20-5-3-2-4-6-20)33(41)42-18-29(37)21-8-11-23(12-9-21)43-32(40)22-10-14-26(34)27(35)17-22/h2-12,14,17,24-25,28H,13,15-16,18H2,1H3.

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

[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 620.49 g/mol, XLogP of 5.89, 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,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 19645909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).