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

C33H37N3O9 — CID 126093336

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

9-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126093336) has the molecular formula C33H37N3O9 and a molecular weight of 619.67 g/mol. Its IUPAC name is 9-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126093336
• Molecular Formula: C33H37N3O9
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.25
• IUPAC Name: 9-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C33H37N3O9/c1-32(2)15-22-30(24(37)17-32)29(31-23(34(22)11-12-43-5)16-33(3,4)18-25(31)38)19-7-9-27(28(13-19)44-6)45-26-10-8-20(35(39)40)14-21(26)36(41)42/h7-10,13-14,29H,11-12,15-18H2,1-6H3
• InChIKey: SIBPSVIHRRWBCN-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 151.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	6.64
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-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126093336) is 9-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-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-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is SIBPSVIHRRWBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O9/c1-32(2)15-22-30(24(37)17-32)29(31-23(34(22)11-12-43-5)16-33(3,4)18-25(31)38)19-7-9-27(28(13-19)44-6)45-26-10-8-20(35(39)40)14-21(26)36(41)42/h7-10,13-14,29H,11-12,15-18H2,1-6H3.

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

9-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 619.67 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126093336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).