3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid

C35H39BrClNO6 — CID 126082348

About 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid

3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126082348) has the molecular formula C35H39BrClNO6 and a molecular weight of 685.06 g/mol. Its IUPAC name is 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• PubChem CID: 126082348
• Molecular Formula: C35H39BrClNO6
• Molecular Weight: 685.06 g/mol
• Exact Mass: 683.16
• IUPAC Name: 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C35H39BrClNO6/c1-6-43-28-14-21(13-22(36)33(28)44-19-20-9-7-8-10-23(20)37)30-31-24(15-34(2,3)17-26(31)39)38(12-11-29(41)42)25-16-35(4,5)18-27(40)32(25)30/h7-10,13-14,30H,6,11-12,15-19H2,1-5H3,(H,41,42)
• InChIKey: ZXQZDEPCJCSVOC-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.06
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?

The IUPAC name of 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (CID 126082348) is 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.

What is the SMILES notation for 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?

The canonical SMILES for 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?

The InChIKey is ZXQZDEPCJCSVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39BrClNO6/c1-6-43-28-14-21(13-22(36)33(28)44-19-20-9-7-8-10-23(20)37)30-31-24(15-34(2,3)17-26(31)39)38(12-11-29(41)42)25-16-35(4,5)18-27(40)32(25)30/h7-10,13-14,30H,6,11-12,15-19H2,1-5H3,(H,41,42).

What are the key properties of 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?

3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 685.06 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126082348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).