[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C34H33N3O6 — CID 6536423

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 6536423) has the molecular formula C34H33N3O6 and a molecular weight of 579.65 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 6536423
• Molecular Formula: C34H33N3O6
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.24
• IUPAC Name: [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(C(C)(C)C)cc1)CCC2
• InChI: InChI=1S/C34H33N3O6/c1-34(2,3)23-14-12-21(13-15-23)18-22-8-7-10-26-31(25-9-5-6-11-27(25)36-32(22)26)33(39)43-20-30(38)35-28-17-16-24(37(40)41)19-29(28)42-4/h5-6,9,11-19H,7-8,10,20H2,1-4H3,(H,35,38)/b22-18+
• InChIKey: NKQYOASWEJDVOF-RELWKKBWSA-N
• XLogP: 7.12
• TPSA: 120.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	7.12
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 [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 6536423) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(C(C)(C)C)cc1)CCC2.

What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is NKQYOASWEJDVOF-RELWKKBWSA-N. The full InChI is InChI=1S/C34H33N3O6/c1-34(2,3)23-14-12-21(13-15-23)18-22-8-7-10-26-31(25-9-5-6-11-27(25)36-32(22)26)33(39)43-20-30(38)35-28-17-16-24(37(40)41)19-29(28)42-4/h5-6,9,11-19H,7-8,10,20H2,1-4H3,(H,35,38)/b22-18+.

What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 579.65 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (4E)-4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 6536423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).