(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C30H29N3O7 — CID 18811918

About (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 18811918) has the molecular formula C30H29N3O7 and a molecular weight of 543.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 18811918
• Molecular Formula: C30H29N3O7
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.20
• IUPAC Name: (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCN2CCOCC2)C(c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C30H29N3O7/c34-28(22-9-11-25(12-10-22)40-20-21-5-2-1-3-6-21)26-27(23-7-4-8-24(19-23)33(37)38)32(30(36)29(26)35)14-13-31-15-17-39-18-16-31/h1-12,19,27,34H,13-18,20H2/b28-26+
• InChIKey: APKXVEREKYVPIT-BYCLXTJYSA-N
• XLogP: 3.93
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	3.93
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)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 18811918) is (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCN2CCOCC2)C(c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is APKXVEREKYVPIT-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H29N3O7/c34-28(22-9-11-25(12-10-22)40-20-21-5-2-1-3-6-21)26-27(23-7-4-8-24(19-23)33(37)38)32(30(36)29(26)35)14-13-31-15-17-39-18-16-31/h1-12,19,27,34H,13-18,20H2/b28-26+.

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

(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 543.58 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18811918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).