[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C31H22ClNO5 — CID 126182693

About [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126182693) has the molecular formula C31H22ClNO5 and a molecular weight of 523.97 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 126182693
• Molecular Formula: C31H22ClNO5
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.12
• IUPAC Name: [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2C1=O
• InChI: InChI=1S/C31H22ClNO5/c1-18-7-6-8-19(2)26(18)33-29(35)24-16-13-22(17-25(24)30(33)36)31(37)38-28(21-11-14-23(32)15-12-21)27(34)20-9-4-3-5-10-20/h3-17,28H,1-2H3/t28-/m1/s1
• InChIKey: MVDULUKPTWXANA-MUUNZHRXSA-N
• XLogP: 6.54
• 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	523.97
LogP ≤ 5	6.54
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 [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 126182693) is [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)cc2C1=O.

What is the InChIKey of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is MVDULUKPTWXANA-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H22ClNO5/c1-18-7-6-8-19(2)26(18)33-29(35)24-16-13-22(17-25(24)30(33)36)31(37)38-28(21-11-14-23(32)15-12-21)27(34)20-9-4-3-5-10-20/h3-17,28H,1-2H3/t28-/m1/s1.

What are the key properties of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 523.97 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126182693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).