[2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate

C22H17Cl5N2O5 — CID 4617936

About [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate

[2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 4617936) has the molecular formula C22H17Cl5N2O5 and a molecular weight of 566.65 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

• Compound Name: [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate
• PubChem CID: 4617936
• Molecular Formula: C22H17Cl5N2O5
• Molecular Weight: 566.65 g/mol
• Exact Mass: 563.96
• IUPAC Name: [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate
• SMILES: CC(C)CC(C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
• InChI: InChI=1S/C22H17Cl5N2O5/c1-9(2)6-12(22(33)34-8-13(30)28-11-5-3-4-10(23)7-11)29-20(31)14-15(21(29)32)17(25)19(27)18(26)16(14)24/h3-5,7,9,12H,6,8H2,1-2H3,(H,28,30)
• InChIKey: RTIFDDLPZIYQKY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate?

The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate (CID 4617936) is [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate.

What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate?

The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate is CC(C)CC(C(=O)OCC(=O)Nc1cccc(Cl)c1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.

What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate?

The InChIKey is RTIFDDLPZIYQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl5N2O5/c1-9(2)6-12(22(33)34-8-13(30)28-11-5-3-4-10(23)7-11)29-20(31)14-15(21(29)32)17(25)19(27)18(26)16(14)24/h3-5,7,9,12H,6,8H2,1-2H3,(H,28,30).

What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate?

[2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 566.65 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloroanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 4617936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).