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

C26H20ClIN2O5 — CID 23998802

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 23998802) has the molecular formula C26H20ClIN2O5 and a molecular weight of 602.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• PubChem CID: 23998802
• Molecular Formula: C26H20ClIN2O5
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.01
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• SMILES: O=C1CC(N(Cc2ccc3c(c2)OCO3)C(=O)Cc2ccc(Cl)cc2)C(=O)N1c1ccc(I)cc1
• InChI: InChI=1S/C26H20ClIN2O5/c27-18-4-1-16(2-5-18)12-24(31)29(14-17-3-10-22-23(11-17)35-15-34-22)21-13-25(32)30(26(21)33)20-8-6-19(28)7-9-20/h1-11,21H,12-15H2
• InChIKey: DZFFNFJBKDMVMG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	4.58
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 N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 23998802) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is O=C1CC(N(Cc2ccc3c(c2)OCO3)C(=O)Cc2ccc(Cl)cc2)C(=O)N1c1ccc(I)cc1.

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

The InChIKey is DZFFNFJBKDMVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClIN2O5/c27-18-4-1-16(2-5-18)12-24(31)29(14-17-3-10-22-23(11-17)35-15-34-22)21-13-25(32)30(26(21)33)20-8-6-19(28)7-9-20/h1-11,21H,12-15H2.

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 602.81 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 23998802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).