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

C25H24BrNO2 — CID 4025580

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

4-[(2-bromophenyl)methylidene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 4025580) has the molecular formula C25H24BrNO2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methylidene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2-bromophenyl)methylidene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
• PubChem CID: 4025580
• Molecular Formula: C25H24BrNO2
• Molecular Weight: 450.38 g/mol
• Exact Mass: 449.10
• IUPAC Name: 4-[(2-bromophenyl)methylidene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
• SMILES: CC(C)(C)C1CC(=Cc2ccccc2Br)c2nc3ccccc3c(C(=O)O)c2C1
• InChI: InChI=1S/C25H24BrNO2/c1-25(2,3)17-13-16(12-15-8-4-6-10-20(15)26)23-19(14-17)22(24(28)29)18-9-5-7-11-21(18)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)
• InChIKey: CKIMEKMFZCINQF-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.38
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-[(2-bromophenyl)methylidene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 4025580) is 4-[(2-bromophenyl)methylidene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid.

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

The canonical SMILES for 4-[(2-bromophenyl)methylidene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid is CC(C)(C)C1CC(=Cc2ccccc2Br)c2nc3ccccc3c(C(=O)O)c2C1.

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

The InChIKey is CKIMEKMFZCINQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO2/c1-25(2,3)17-13-16(12-15-8-4-6-10-20(15)26)23-19(14-17)22(24(28)29)18-9-5-7-11-21(18)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29).

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

4-[(2-bromophenyl)methylidene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 450.38 g/mol, XLogP of 6.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-bromophenyl)methylidene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 4025580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).