[2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

C27H20Cl4N2O5 — CID 5205803

About [2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 5205803) has the molecular formula C27H20Cl4N2O5 and a molecular weight of 594.28 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: [2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 5205803
• Molecular Formula: C27H20Cl4N2O5
• Molecular Weight: 594.28 g/mol
• Exact Mass: 592.01
• IUPAC Name: [2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
• SMILES: Cc1cccc(NC(=O)COC(=O)C(Cc2ccccc2)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1C
• InChI: InChI=1S/C27H20Cl4N2O5/c1-13-7-6-10-16(14(13)2)32-18(34)12-38-27(37)17(11-15-8-4-3-5-9-15)33-25(35)19-20(26(33)36)22(29)24(31)23(30)21(19)28/h3-10,17H,11-12H2,1-2H3,(H,32,34)
• InChIKey: SATDCKMNNYXNFO-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.28
LogP ≤ 5	6.31
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-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (CID 5205803) is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.

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

The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is Cc1cccc(NC(=O)COC(=O)C(Cc2ccccc2)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1C.

What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

The InChIKey is SATDCKMNNYXNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl4N2O5/c1-13-7-6-10-16(14(13)2)32-18(34)12-38-27(37)17(11-15-8-4-3-5-9-15)33-25(35)19-20(26(33)36)22(29)24(31)23(30)21(19)28/h3-10,17H,11-12H2,1-2H3,(H,32,34).

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

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 594.28 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 5205803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).