(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C29H19FN2O6 — CID 108711813

About (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108711813) has the molecular formula C29H19FN2O6 and a molecular weight of 510.48 g/mol. Its IUPAC name is (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108711813
• Molecular Formula: C29H19FN2O6
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.12
• IUPAC Name: (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(F)cc2)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H19FN2O6/c30-20-12-14-21(15-13-20)31-26(18-6-5-11-24(17-18)38-23-9-2-1-3-10-23)25(28(34)29(31)35)27(33)19-7-4-8-22(16-19)32(36)37/h1-17,26,33H/b27-25-
• InChIKey: JYUBIUJGPIAVAD-RFBIWTDZSA-N
• XLogP: 6.15
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108711813) is (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)cc2)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is JYUBIUJGPIAVAD-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H19FN2O6/c30-20-12-14-21(15-13-20)31-26(18-6-5-11-24(17-18)38-23-9-2-1-3-10-23)25(28(34)29(31)35)27(33)19-7-4-8-22(16-19)32(36)37/h1-17,26,33H/b27-25-.

What are the key properties of (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 510.48 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).