[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

C30H19Cl2NO5 — CID 126183259

About [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126183259) has the molecular formula C30H19Cl2NO5 and a molecular weight of 544.39 g/mol. Its IUPAC name is [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

• Compound Name: [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
• PubChem CID: 126183259
• Molecular Formula: C30H19Cl2NO5
• Molecular Weight: 544.39 g/mol
• Exact Mass: 543.06
• IUPAC Name: [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
• SMILES: Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)c2ccccc2)cc1
• InChI: InChI=1S/C30H19Cl2NO5/c1-17-10-12-18(13-11-17)26(34)27(19-6-3-2-4-7-19)38-30(37)20-8-5-9-21(14-20)33-28(35)22-15-24(31)25(32)16-23(22)29(33)36/h2-16,27H,1H3/t27-/m0/s1
• InChIKey: AATMSESCGVVRKU-MHZLTWQESA-N
• XLogP: 6.88
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

The IUPAC name of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (CID 126183259) is [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.

What is the SMILES notation for [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

The canonical SMILES for [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)c2ccccc2)cc1.

What is the InChIKey of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

The InChIKey is AATMSESCGVVRKU-MHZLTWQESA-N. The full InChI is InChI=1S/C30H19Cl2NO5/c1-17-10-12-18(13-11-17)26(34)27(19-6-3-2-4-7-19)38-30(37)20-8-5-9-21(14-20)33-28(35)22-15-24(31)25(32)16-23(22)29(33)36/h2-16,27H,1H3/t27-/m0/s1.

What are the key properties of [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?

[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 544.39 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126183259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).