[2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C23H13Br2ClN2O5 — CID 1098994

About [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1098994) has the molecular formula C23H13Br2ClN2O5 and a molecular weight of 592.63 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 1098994
• Molecular Formula: C23H13Br2ClN2O5
• Molecular Weight: 592.63 g/mol
• Exact Mass: 589.89
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: Nc1c(Cl)cc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)cc1Br
• InChI: InChI=1S/C23H13Br2ClN2O5/c24-13-4-1-11(2-5-13)19(29)10-33-23(32)12-3-6-15-16(7-12)22(31)28(21(15)30)14-8-17(25)20(27)18(26)9-14/h1-9H,10,27H2
• InChIKey: YEFCHERERITXDI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1098994) is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is Nc1c(Cl)cc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3C2=O)cc1Br.

What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is YEFCHERERITXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Br2ClN2O5/c24-13-4-1-11(2-5-13)19(29)10-33-23(32)12-3-6-15-16(7-12)22(31)28(21(15)30)14-8-17(25)20(27)18(26)9-14/h1-9H,10,27H2.

What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?

[2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 592.63 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-amino-3-bromo-5-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1098994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).