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

C39H39Cl3N2O4 — CID 126271753

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

2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126271753) has the molecular formula C39H39Cl3N2O4 and a molecular weight of 706.11 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)-2,6-dichlorophenoxy]-N-(3-chloro-4-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)-2,6-dichlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126271753
• Molecular Formula: C39H39Cl3N2O4
• Molecular Weight: 706.11 g/mol
• Exact Mass: 704.20
• IUPAC Name: 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(Cl)cc(C3C4=C(CC(C)(C)CC4=O)N(Cc4ccccc4)C4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1Cl
• InChI: InChI=1S/C39H39Cl3N2O4/c1-22-11-12-25(15-26(22)40)43-33(47)21-48-37-27(41)13-24(14-28(37)42)34-35-29(16-38(2,3)18-31(35)45)44(20-23-9-7-6-8-10-23)30-17-39(4,5)19-32(46)36(30)34/h6-15,34H,16-21H2,1-5H3,(H,43,47)
• InChIKey: UAMLZVDIWYCGBT-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.11
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2,6-dichlorophenoxy]-N-(3-chloro-4-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)-2,6-dichlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126271753) is 2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenoxy]-N-(3-chloro-4-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)-2,6-dichlorophenoxy]-N-(3-chloro-4-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)-2,6-dichlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Cl)cc(C3C4=C(CC(C)(C)CC4=O)N(Cc4ccccc4)C4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1Cl.

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)-2,6-dichlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

The InChIKey is UAMLZVDIWYCGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl3N2O4/c1-22-11-12-25(15-26(22)40)43-33(47)21-48-37-27(41)13-24(14-28(37)42)34-35-29(16-38(2,3)18-31(35)45)44(20-23-9-7-6-8-10-23)30-17-39(4,5)19-32(46)36(30)34/h6-15,34H,16-21H2,1-5H3,(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)-2,6-dichlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide?

2-[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 706.11 g/mol, XLogP of 9.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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)-2,6-dichlorophenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126271753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).