9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C27H34N2O6 — CID 126039410

About 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126039410) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

• Compound Name: 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
• PubChem CID: 126039410
• Molecular Formula: C27H34N2O6
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.24
• IUPAC Name: 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-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(CC)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C27H34N2O6/c1-7-28-17-11-26(3,4)13-19(30)23(17)22(24-18(28)12-27(5,6)14-20(24)31)15-9-16(29(33)34)25(32)21(10-15)35-8-2/h9-10,22,32H,7-8,11-14H2,1-6H3
• InChIKey: KLYFUJUSTJTWGE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The IUPAC name of 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126039410) is 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

What is the SMILES notation for 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The canonical SMILES for 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-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(CC)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O.

What is the InChIKey of 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

The InChIKey is KLYFUJUSTJTWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-7-28-17-11-26(3,4)13-19(30)23(17)22(24-18(28)12-27(5,6)14-20(24)31)15-9-16(29(33)34)25(32)21(10-15)35-8-2/h9-10,22,32H,7-8,11-14H2,1-6H3.

What are the key properties of 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?

9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 482.58 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126039410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).