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

C39H40BrClN2O4 — CID 126262446

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

2-[2-bromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 126262446) has the molecular formula C39H40BrClN2O4 and a molecular weight of 716.12 g/mol. Its IUPAC name is 2-[2-bromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126262446
• Molecular Formula: C39H40BrClN2O4
• Molecular Weight: 716.12 g/mol
• Exact Mass: 714.19
• IUPAC Name: 2-[2-bromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(2-chlorophenyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)Nc2ccccc2Cl)c(Br)c1
• InChI: InChI=1S/C39H40BrClN2O4/c1-38(2)19-29-36(31(44)21-38)35(25-14-15-33(26(40)18-25)47-23-34(46)42-28-13-9-8-12-27(28)41)37-30(20-39(3,4)22-32(37)45)43(29)17-16-24-10-6-5-7-11-24/h5-15,18,35H,16-17,19-23H2,1-4H3,(H,42,46)
• InChIKey: LDWTXZQOMZPRBP-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.12
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-bromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(2-chlorophenyl)acetamide (CID 126262446) is 2-[2-bromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(2-chlorophenyl)acetamide is CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)Nc2ccccc2Cl)c(Br)c1.

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

The InChIKey is LDWTXZQOMZPRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40BrClN2O4/c1-38(2)19-29-36(31(44)21-38)35(25-14-15-33(26(40)18-25)47-23-34(46)42-28-13-9-8-12-27(28)41)37-30(20-39(3,4)22-32(37)45)43(29)17-16-24-10-6-5-7-11-24/h5-15,18,35H,16-17,19-23H2,1-4H3,(H,42,46).

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

2-[2-bromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 716.12 g/mol, XLogP of 9.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126262446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).