[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate

C30H20BrNO5S — CID 4557902

About [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4557902) has the molecular formula C30H20BrNO5S and a molecular weight of 586.46 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 4557902
• Molecular Formula: C30H20BrNO5S
• Molecular Weight: 586.46 g/mol
• Exact Mass: 585.02
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1ccc(Sc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5ccc(Br)cc5)cc4C3=O)cc2)cc1
• InChI: InChI=1S/C30H20BrNO5S/c1-18-2-11-23(12-3-18)38-24-13-9-22(10-14-24)32-28(34)25-15-6-20(16-26(25)29(32)35)30(36)37-17-27(33)19-4-7-21(31)8-5-19/h2-16H,17H2,1H3
• InChIKey: MYAFIUDVXYJWIL-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.46
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 4557902) is [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate.

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

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(Sc2ccc(N3C(=O)c4ccc(C(=O)OCC(=O)c5ccc(Br)cc5)cc4C3=O)cc2)cc1.

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

The InChIKey is MYAFIUDVXYJWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrNO5S/c1-18-2-11-23(12-3-18)38-24-13-9-22(10-14-24)32-28(34)25-15-6-20(16-26(25)29(32)35)30(36)37-17-27(33)19-4-7-21(31)8-5-19/h2-16H,17H2,1H3.

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

[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 586.46 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4557902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).