[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate

C27H23ClN2O6 — CID 4055435

About [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4055435) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 4055435
• Molecular Formula: C27H23ClN2O6
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.12
• IUPAC Name: [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: COc1ccc(CN2C(=O)c3ccc(C(=O)OC(C)C(=O)Nc4cc(Cl)ccc4C)cc3C2=O)cc1
• InChI: InChI=1S/C27H23ClN2O6/c1-15-4-8-19(28)13-23(15)29-24(31)16(2)36-27(34)18-7-11-21-22(12-18)26(33)30(25(21)32)14-17-5-9-20(35-3)10-6-17/h4-13,16H,14H2,1-3H3,(H,29,31)
• InChIKey: PWJXJOWEZBTSCR-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	4.64
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-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate (CID 4055435) is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate is COc1ccc(CN2C(=O)c3ccc(C(=O)OC(C)C(=O)Nc4cc(Cl)ccc4C)cc3C2=O)cc1.

What is the InChIKey of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is PWJXJOWEZBTSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-15-4-8-19(28)13-23(15)29-24(31)16(2)36-27(34)18-7-11-21-22(12-18)26(33)30(25(21)32)14-17-5-9-20(35-3)10-6-17/h4-13,16H,14H2,1-3H3,(H,29,31).

What are the key properties of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate?

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 506.94 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4055435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).