(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C28H26N2O7 — CID 108721409

About (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108721409) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108721409
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2cccc(OC(C)C)c2)cc1
• InChI: InChI=1S/C28H26N2O7/c1-4-36-22-14-12-20(13-15-22)29-25(19-6-5-7-23(16-19)37-17(2)3)24(27(32)28(29)33)26(31)18-8-10-21(11-9-18)30(34)35/h5-17,25,31H,4H2,1-3H3/b26-24+
• InChIKey: UVBCZXMCMMLWBN-SHHOIMCASA-N
• XLogP: 5.41
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	5.41
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)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108721409) is (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2cccc(OC(C)C)c2)cc1.

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

The InChIKey is UVBCZXMCMMLWBN-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26N2O7/c1-4-36-22-14-12-20(13-15-22)29-25(19-6-5-7-23(16-19)37-17(2)3)24(27(32)28(29)33)26(31)18-8-10-21(11-9-18)30(34)35/h5-17,25,31H,4H2,1-3H3/b26-24+.

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

(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 502.52 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108721409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).