[2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C30H23Br2NO10S — CID 126185736

About [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126185736) has the molecular formula C30H23Br2NO10S and a molecular weight of 749.39 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 126185736
• Molecular Formula: C30H23Br2NO10S
• Molecular Weight: 749.39 g/mol
• Exact Mass: 746.94
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2C1=O
• InChI: InChI=1S/C30H23Br2NO10S/c1-44(40,41)13-12-24(30(39)43-16-26(35)18-4-9-21(32)10-5-18)33-27(36)22-11-6-19(14-23(22)28(33)37)29(38)42-15-25(34)17-2-7-20(31)8-3-17/h2-11,14,24H,12-13,15-16H2,1H3/t24-/m0/s1
• InChIKey: OQYIODQVQZZDHL-DEOSSOPVSA-N
• XLogP: 4.08
• TPSA: 158.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.39
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 126185736) is [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2C1=O.

What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is OQYIODQVQZZDHL-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H23Br2NO10S/c1-44(40,41)13-12-24(30(39)43-16-26(35)18-4-9-21(32)10-5-18)33-27(36)22-11-6-19(14-23(22)28(33)37)29(38)42-15-25(34)17-2-7-20(31)8-3-17/h2-11,14,24H,12-13,15-16H2,1H3/t24-/m0/s1.

What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

[2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 749.39 g/mol, XLogP of 4.08, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126185736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).