9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C34H38ClN3O9 — CID 126099331

About 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126099331) has the molecular formula C34H38ClN3O9 and a molecular weight of 668.14 g/mol. Its IUPAC name is 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126099331
• Molecular Formula: C34H38ClN3O9
• Molecular Weight: 668.14 g/mol
• Exact Mass: 667.23
• IUPAC Name: 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C34H38ClN3O9/c1-7-46-28-13-19(12-21(35)32(28)47-27-9-8-20(37(41)42)14-22(27)38(43)44)29-30-23(15-33(2,3)17-25(30)39)36(10-11-45-6)24-16-34(4,5)18-26(40)31(24)29/h8-9,12-14,29H,7,10-11,15-18H2,1-6H3
• InChIKey: XFSICZKHHPRMKC-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 151.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.14
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126099331) is 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

What is the SMILES notation for 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The InChIKey is XFSICZKHHPRMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN3O9/c1-7-46-28-13-19(12-21(35)32(28)47-27-9-8-20(37(41)42)14-22(27)38(43)44)29-30-23(15-33(2,3)17-25(30)39)36(10-11-45-6)24-16-34(4,5)18-26(40)31(24)29/h8-9,12-14,29H,7,10-11,15-18H2,1-6H3.

What are the key properties of 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 668.14 g/mol, XLogP of 7.68, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126099331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).