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

C26H21ClN2O7 — CID 108704219

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

(4E)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108704219) has the molecular formula C26H21ClN2O7 and a molecular weight of 508.91 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108704219
• Molecular Formula: C26H21ClN2O7
• Molecular Weight: 508.91 g/mol
• Exact Mass: 508.10
• IUPAC Name: (4E)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2ccc(Cl)cc2)ccc1OC
• InChI: InChI=1S/C26H21ClN2O7/c1-3-36-21-14-15(7-12-20(21)35-2)23-22(24(30)16-5-4-6-19(13-16)29(33)34)25(31)26(32)28(23)18-10-8-17(27)9-11-18/h4-14,23,30H,3H2,1-2H3/b24-22+
• InChIKey: SWUTYIDQHQPGKA-ZNTNEXAZSA-N
• XLogP: 5.28
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.91
LogP ≤ 5	5.28
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-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108704219) is (4E)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2ccc(Cl)cc2)ccc1OC.

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

The InChIKey is SWUTYIDQHQPGKA-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21ClN2O7/c1-3-36-21-14-15(7-12-20(21)35-2)23-22(24(30)16-5-4-6-19(13-16)29(33)34)25(31)26(32)28(23)18-10-8-17(27)9-11-18/h4-14,23,30H,3H2,1-2H3/b24-22+.

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

(4E)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 508.91 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-chlorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108704219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).