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

C37H43N3O9 — CID 126095488

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

9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126095488) has the molecular formula C37H43N3O9 and a molecular weight of 673.76 g/mol. Its IUPAC name is 9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-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-ethoxy-5-prop-2-enylphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126095488
• Molecular Formula: C37H43N3O9
• Molecular Weight: 673.76 g/mol
• Exact Mass: 673.30
• IUPAC Name: 9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C37H43N3O9/c1-8-10-22-15-23(16-31(48-9-2)35(22)49-30-12-11-24(39(43)44)17-25(30)40(45)46)32-33-26(18-36(3,4)20-28(33)41)38(13-14-47-7)27-19-37(5,6)21-29(42)34(27)32/h8,11-12,15-17,32H,1,9-10,13-14,18-21H2,2-7H3
• InChIKey: LXSBCYZGDMPZRL-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 151.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.76
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-ethoxy-5-prop-2-enylphenyl]-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-ethoxy-5-prop-2-enylphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126095488) is 9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-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-ethoxy-5-prop-2-enylphenyl]-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-ethoxy-5-prop-2-enylphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is LXSBCYZGDMPZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O9/c1-8-10-22-15-23(16-31(48-9-2)35(22)49-30-12-11-24(39(43)44)17-25(30)40(45)46)32-33-26(18-36(3,4)20-28(33)41)38(13-14-47-7)27-19-37(5,6)21-29(42)34(27)32/h8,11-12,15-17,32H,1,9-10,13-14,18-21H2,2-7H3.

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

9-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 673.76 g/mol, XLogP of 7.75, 12 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-ethoxy-5-prop-2-enylphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126095488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).