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

C28H19F2NO3 — CID 108603267

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

(4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108603267) has the molecular formula C28H19F2NO3 and a molecular weight of 455.46 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108603267
• Molecular Formula: C28H19F2NO3
• Molecular Weight: 455.46 g/mol
• Exact Mass: 455.13
• IUPAC Name: (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2ccc(F)cc2)C(c2ccccc2F)/C1=C(\O)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H19F2NO3/c29-21-13-9-17(10-14-21)16-31-25(22-7-3-4-8-23(22)30)24(27(33)28(31)34)26(32)20-12-11-18-5-1-2-6-19(18)15-20/h1-15,25,32H,16H2/b26-24+
• InChIKey: SKZWHWUOHUWUQJ-SHHOIMCASA-N
• XLogP: 5.74
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108603267) is (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccc(F)cc2)C(c2ccccc2F)/C1=C(\O)c1ccc2ccccc2c1.

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

The InChIKey is SKZWHWUOHUWUQJ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H19F2NO3/c29-21-13-9-17(10-14-21)16-31-25(22-7-3-4-8-23(22)30)24(27(33)28(31)34)26(32)20-12-11-18-5-1-2-6-19(18)15-20/h1-15,25,32H,16H2/b26-24+.

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

(4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 455.46 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108603267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).