2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

C25H24N2O4 — CID 3670537

About 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 3670537) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
• PubChem CID: 3670537
• Molecular Formula: C25H24N2O4
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.17
• IUPAC Name: 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
• SMILES: CC(C)(C)C1CC(=Cc2ccc([N+](=O)[O-])cc2)c2nc3ccccc3c(C(=O)O)c2C1
• InChI: InChI=1S/C25H24N2O4/c1-25(2,3)17-13-16(12-15-8-10-18(11-9-15)27(30)31)23-20(14-17)22(24(28)29)19-6-4-5-7-21(19)26-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)
• InChIKey: YNSTVHONNSJTSE-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 93.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 3670537) is 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is CC(C)(C)C1CC(=Cc2ccc([N+](=O)[O-])cc2)c2nc3ccccc3c(C(=O)O)c2C1.

What is the InChIKey of 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?

The InChIKey is YNSTVHONNSJTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-25(2,3)17-13-16(12-15-8-10-18(11-9-15)27(30)31)23-20(14-17)22(24(28)29)19-6-4-5-7-21(19)26-23/h4-12,17H,13-14H2,1-3H3,(H,28,29).

What are the key properties of 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?

2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 416.48 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 3670537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).