(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C27H21Cl2N3O3 — CID 3567839

About (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3567839) has the molecular formula C27H21Cl2N3O3 and a molecular weight of 506.39 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 3567839
• Molecular Formula: C27H21Cl2N3O3
• Molecular Weight: 506.39 g/mol
• Exact Mass: 505.10
• IUPAC Name: (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: CC(N)=C(C#N)C(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc(Cl)c(Cl)c1)CCC2
• InChI: InChI=1S/C27H21Cl2N3O3/c1-15(31)20(13-30)24(33)14-35-27(34)25-18-6-2-3-8-23(18)32-26-17(5-4-7-19(25)26)11-16-9-10-21(28)22(29)12-16/h2-3,6,8-12H,4-5,7,14,31H2,1H3
• InChIKey: SIYSFOMLMVHKJF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 106.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 3567839) is (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is CC(N)=C(C#N)C(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc(Cl)c(Cl)c1)CCC2.

What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is SIYSFOMLMVHKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O3/c1-15(31)20(13-30)24(33)14-35-27(34)25-18-6-2-3-8-23(18)32-26-17(5-4-7-19(25)26)11-16-9-10-21(28)22(29)12-16/h2-3,6,8-12H,4-5,7,14,31H2,1H3.

What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?

(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 506.39 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3567839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).