(4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C37H28FNO5 — CID 108711845

About (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108711845) has the molecular formula C37H28FNO5 and a molecular weight of 585.63 g/mol. Its IUPAC name is (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108711845
• Molecular Formula: C37H28FNO5
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.20
• IUPAC Name: (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1
• InChI: InChI=1S/C37H28FNO5/c1-24-21-27(15-20-32(24)43-23-25-9-4-2-5-10-25)35(40)33-34(39(37(42)36(33)41)29-18-16-28(38)17-19-29)26-11-8-14-31(22-26)44-30-12-6-3-7-13-30/h2-22,34,40H,23H2,1H3/b35-33+
• InChIKey: RZGBLPHPYKABEN-LAPDZXRHSA-N
• XLogP: 8.13
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108711845) is (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccc(Oc3ccccc3)c2)ccc1OCc1ccccc1.

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

The InChIKey is RZGBLPHPYKABEN-LAPDZXRHSA-N. The full InChI is InChI=1S/C37H28FNO5/c1-24-21-27(15-20-32(24)43-23-25-9-4-2-5-10-25)35(40)33-34(39(37(42)36(33)41)29-18-16-28(38)17-19-29)26-11-8-14-31(22-26)44-30-12-6-3-7-13-30/h2-22,34,40H,23H2,1H3/b35-33+.

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

(4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 585.63 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).