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

C27H31N3O7 — CID 98387457

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

(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98387457) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98387457
• Molecular Formula: C27H31N3O7
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C27H31N3O7/c1-2-15-37-22-9-7-19(8-10-22)25(31)23-24(20-5-3-6-21(18-20)30(34)35)29(27(33)26(23)32)12-4-11-28-13-16-36-17-14-28/h3,5-10,18,24,31H,2,4,11-17H2,1H3/b25-23+/t24-/m1/s1
• InChIKey: HRRHUVAXCPENJA-SBXHHDGASA-N
• XLogP: 3.53
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 98387457) is (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is HRRHUVAXCPENJA-SBXHHDGASA-N. The full InChI is InChI=1S/C27H31N3O7/c1-2-15-37-22-9-7-19(8-10-22)25(31)23-24(20-5-3-6-21(18-20)30(34)35)29(27(33)26(23)32)12-4-11-28-13-16-36-17-14-28/h3,5-10,18,24,31H,2,4,11-17H2,1H3/b25-23+/t24-/m1/s1.

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

(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 509.56 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98387457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).