2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide

C41H45IN2O5 — CID 126260002

About 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide

2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126260002) has the molecular formula C41H45IN2O5 and a molecular weight of 772.72 g/mol. Its IUPAC name is 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 126260002
• Molecular Formula: C41H45IN2O5
• Molecular Weight: 772.72 g/mol
• Exact Mass: 772.24
• IUPAC Name: 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C41H45IN2O5/c1-7-48-34-18-27(17-29(42)39(34)49-24-35(47)43-28-15-11-12-25(2)16-28)36-37-30(19-40(3,4)21-32(37)45)44(23-26-13-9-8-10-14-26)31-20-41(5,6)22-33(46)38(31)36/h8-18,36H,7,19-24H2,1-6H3,(H,43,47)
• InChIKey: GSPVWVNAZQAXBJ-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.72
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide (CID 126260002) is 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)Nc1cccc(C)c1.

What is the InChIKey of 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide?

The InChIKey is GSPVWVNAZQAXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45IN2O5/c1-7-48-34-18-27(17-29(42)39(34)49-24-35(47)43-28-15-11-12-25(2)16-28)36-37-30(19-40(3,4)21-32(37)45)44(23-26-13-9-8-10-14-26)31-20-41(5,6)22-33(46)38(31)36/h8-18,36H,7,19-24H2,1-6H3,(H,43,47).

What are the key properties of 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide?

2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 772.72 g/mol, XLogP of 8.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-ethoxy-6-iodophenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126260002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).