(4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C28H26FNO5 — CID 108578732

About (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108578732) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108578732
• Molecular Formula: C28H26FNO5
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.18
• IUPAC Name: (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1C1/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C(=O)C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C28H26FNO5/c1-16(2)35-22-14-9-18(15-17(22)3)26(31)24-25(21-7-5-6-8-23(21)34-4)30(28(33)27(24)32)20-12-10-19(29)11-13-20/h5-16,25,31H,1-4H3/b26-24+
• InChIKey: GIROQZRNKVFQHT-SHHOIMCASA-N
• XLogP: 5.56
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	5.56
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-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108578732) is (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C(=O)C(=O)N1c1ccc(F)cc1.

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

The InChIKey is GIROQZRNKVFQHT-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26FNO5/c1-16(2)35-22-14-9-18(15-17(22)3)26(31)24-25(21-7-5-6-8-23(21)34-4)30(28(33)27(24)32)20-12-10-19(29)11-13-20/h5-16,25,31H,1-4H3/b26-24+.

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

(4E)-1-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 475.52 g/mol, XLogP of 5.56, 6 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-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108578732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).