(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C25H28N2O5 — CID 108644049

About (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108644049) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108644049
• Molecular Formula: C25H28N2O5
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.20
• IUPAC Name: (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C25H28N2O5/c1-4-5-6-15-26-22(18-9-7-17(8-10-18)16(2)3)21(24(29)25(26)30)23(28)19-11-13-20(14-12-19)27(31)32/h7-14,16,22,28H,4-6,15H2,1-3H3/b23-21-
• InChIKey: SMOWVDSFZDUXRQ-LNVKXUELSA-N
• XLogP: 5.33
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108644049) is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(C(C)C)cc1.

What is the InChIKey of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is SMOWVDSFZDUXRQ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-5-6-15-26-22(18-9-7-17(8-10-18)16(2)3)21(24(29)25(26)30)23(28)19-11-13-20(14-12-19)27(31)32/h7-14,16,22,28H,4-6,15H2,1-3H3/b23-21-.

What are the key properties of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 436.51 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108644049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).