(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

C27H24N2O7 — CID 108688847

About (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108688847) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108688847
• Molecular Formula: C27H24N2O7
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.16
• IUPAC Name: (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2cccc(OC)c2)c1
• InChI: InChI=1S/C27H24N2O7/c1-3-14-36-22-9-4-6-18(15-22)24-23(25(30)17-10-12-19(13-11-17)29(33)34)26(31)27(32)28(24)20-7-5-8-21(16-20)35-2/h4-13,15-16,24,30H,3,14H2,1-2H3/b25-23+
• InChIKey: NKAHEZNZIBGEAX-WJTDDFOZSA-N
• XLogP: 5.02
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108688847) is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2cccc(OC)c2)c1.

What is the InChIKey of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is NKAHEZNZIBGEAX-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-3-14-36-22-9-4-6-18(15-22)24-23(25(30)17-10-12-19(13-11-17)29(33)34)26(31)27(32)28(24)20-7-5-8-21(16-20)35-2/h4-13,15-16,24,30H,3,14H2,1-2H3/b25-23+.

What are the key properties of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 488.50 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108688847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).