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

C24H22Cl4N2O5 — CID 4617793

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

[2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 4617793) has the molecular formula C24H22Cl4N2O5 and a molecular weight of 560.26 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

• Compound Name: [2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate
• PubChem CID: 4617793
• Molecular Formula: C24H22Cl4N2O5
• Molecular Weight: 560.26 g/mol
• Exact Mass: 558.03
• IUPAC Name: [2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate
• SMILES: CCc1ccccc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
• InChI: InChI=1S/C24H22Cl4N2O5/c1-4-12-7-5-6-8-13(12)29-15(31)10-35-24(34)14(9-11(2)3)30-22(32)16-17(23(30)33)19(26)21(28)20(27)18(16)25/h5-8,11,14H,4,9-10H2,1-3H3,(H,29,31)
• InChIKey: LIIVRWRBBCCBNV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.26
LogP ≤ 5	6.06
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-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate?

The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate (CID 4617793) is [2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate.

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

The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate is CCc1ccccc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.

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

The InChIKey is LIIVRWRBBCCBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl4N2O5/c1-4-12-7-5-6-8-13(12)29-15(31)10-35-24(34)14(9-11(2)3)30-22(32)16-17(23(30)33)19(26)21(28)20(27)18(16)25/h5-8,11,14H,4,9-10H2,1-3H3,(H,29,31).

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

[2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 560.26 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-ethylanilino)-2-oxoethyl] 4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 4617793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).