2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

C28H26ClIN2O5 — CID 23802080

About 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 23802080) has the molecular formula C28H26ClIN2O5 and a molecular weight of 632.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• PubChem CID: 23802080
• Molecular Formula: C28H26ClIN2O5
• Molecular Weight: 632.88 g/mol
• Exact Mass: 632.06
• IUPAC Name: 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• SMILES: COc1ccc(CCN(C(=O)Cc2ccc(Cl)cc2)C2CC(=O)N(c3ccc(I)cc3)C2=O)cc1OC
• InChI: InChI=1S/C28H26ClIN2O5/c1-36-24-12-5-19(15-25(24)37-2)13-14-31(26(33)16-18-3-6-20(29)7-4-18)23-17-27(34)32(28(23)35)22-10-8-21(30)9-11-22/h3-12,15,23H,13-14,16-17H2,1-2H3
• InChIKey: ASPFDAVTUOCMBJ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.88
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 23802080) is 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is COc1ccc(CCN(C(=O)Cc2ccc(Cl)cc2)C2CC(=O)N(c3ccc(I)cc3)C2=O)cc1OC.

What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The InChIKey is ASPFDAVTUOCMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClIN2O5/c1-36-24-12-5-19(15-25(24)37-2)13-14-31(26(33)16-18-3-6-20(29)7-4-18)23-17-27(34)32(28(23)35)22-10-8-21(30)9-11-22/h3-12,15,23H,13-14,16-17H2,1-2H3.

What are the key properties of 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 632.88 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 23802080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).