[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate

C31H23ClN2O6 — CID 4670584

About [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4670584) has the molecular formula C31H23ClN2O6 and a molecular weight of 554.99 g/mol. Its IUPAC name is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 4670584
• Molecular Formula: C31H23ClN2O6
• Molecular Weight: 554.99 g/mol
• Exact Mass: 554.12
• IUPAC Name: [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: CC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O)C(=O)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C31H23ClN2O6/c1-19(28(35)33-23-12-14-25(15-13-23)40-24-5-3-2-4-6-24)39-31(38)21-9-16-26-27(17-21)30(37)34(29(26)36)18-20-7-10-22(32)11-8-20/h2-17,19H,18H2,1H3,(H,33,35)
• InChIKey: HABDPMSBWZZXEH-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.99
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
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 [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate (CID 4670584) is [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O)C(=O)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is HABDPMSBWZZXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN2O6/c1-19(28(35)33-23-12-14-25(15-13-23)40-24-5-3-2-4-6-24)39-31(38)21-9-16-26-27(17-21)30(37)34(29(26)36)18-20-7-10-22(32)11-8-20/h2-17,19H,18H2,1H3,(H,33,35).

What are the key properties of [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 554.99 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4670584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).