4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid

C34H37Cl2NO6 — CID 126074472

About 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid

4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid (PubChem CID 126074472) has the molecular formula C34H37Cl2NO6 and a molecular weight of 626.58 g/mol. Its IUPAC name is 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid
• PubChem CID: 126074472
• Molecular Formula: C34H37Cl2NO6
• Molecular Weight: 626.58 g/mol
• Exact Mass: 625.20
• IUPAC Name: 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid
• SMILES: COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)cc(Cl)c2OCc2ccc(C(=O)O)cc2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C34H37Cl2NO6/c1-33(2)14-24-29(26(38)16-33)28(30-25(37(24)10-11-42-5)15-34(3,4)17-27(30)39)22-12-21(35)13-23(36)31(22)43-18-19-6-8-20(9-7-19)32(40)41/h6-9,12-13,28H,10-11,14-18H2,1-5H3,(H,40,41)
• InChIKey: HHVZAHYFTNTCNA-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.58
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid (CID 126074472) is 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid is COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)cc(Cl)c2OCc2ccc(C(=O)O)cc2)C2=C1CC(C)(C)CC2=O.

What is the InChIKey of 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid?

The InChIKey is HHVZAHYFTNTCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2NO6/c1-33(2)14-24-29(26(38)16-33)28(30-25(37(24)10-11-42-5)15-34(3,4)17-27(30)39)22-12-21(35)13-23(36)31(22)43-18-19-6-8-20(9-7-19)32(40)41/h6-9,12-13,28H,10-11,14-18H2,1-5H3,(H,40,41).

What are the key properties of 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid?

4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid has a molecular weight of 626.58 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,4-dichloro-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126074472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).