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

C40H42BrClN2O4 — CID 126270246

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

2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126270246) has the molecular formula C40H42BrClN2O4 and a molecular weight of 730.14 g/mol. Its IUPAC name is 2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• PubChem CID: 126270246
• Molecular Formula: C40H42BrClN2O4
• Molecular Weight: 730.14 g/mol
• Exact Mass: 728.20
• IUPAC Name: 2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(Br)cc2C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1Cl
• InChI: InChI=1S/C40H42BrClN2O4/c1-24-11-13-27(18-29(24)42)43-35(47)23-48-34-14-12-26(41)17-28(34)36-37-30(19-39(2,3)21-32(37)45)44(16-15-25-9-7-6-8-10-25)31-20-40(4,5)22-33(46)38(31)36/h6-14,17-18,36H,15-16,19-23H2,1-5H3,(H,43,47)
• InChIKey: KOUFOKIASSEYSW-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.14
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126270246) is 2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1Cl.

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

The InChIKey is KOUFOKIASSEYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42BrClN2O4/c1-24-11-13-27(18-29(24)42)43-35(47)23-48-34-14-12-26(41)17-28(34)36-37-30(19-39(2,3)21-32(37)45)44(16-15-25-9-7-6-8-10-25)31-20-40(4,5)22-33(46)38(31)36/h6-14,17-18,36H,15-16,19-23H2,1-5H3,(H,43,47).

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

2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 730.14 g/mol, XLogP of 9.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126270246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).