1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C27H24FNO4 — CID 5208115

About 1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5208115) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5208115
• Molecular Formula: C27H24FNO4
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.17
• IUPAC Name: 1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccccc2F)c1
• InChI: InChI=1S/C27H24FNO4/c1-2-15-33-20-12-8-11-19(16-20)25(30)23-24(21-13-6-7-14-22(21)28)29(27(32)26(23)31)17-18-9-4-3-5-10-18/h3-14,16,24,30H,2,15,17H2,1H3
• InChIKey: SXRHDAYNTDSMTI-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 5208115) is 1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccccc2F)c1.

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

The InChIKey is SXRHDAYNTDSMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-2-15-33-20-12-8-11-19(16-20)25(30)23-24(21-13-6-7-14-22(21)28)29(27(32)26(23)31)17-18-9-4-3-5-10-18/h3-14,16,24,30H,2,15,17H2,1H3.

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

1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 445.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5208115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).