(4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C33H44FNO3 — CID 6082152

About (4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6082152) has the molecular formula C33H44FNO3 and a molecular weight of 521.72 g/mol. Its IUPAC name is (4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6082152
• Molecular Formula: C33H44FNO3
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.33
• IUPAC Name: (4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccc(F)cc1
• InChI: InChI=1S/C33H44FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-35-30(26-21-23-28(34)24-22-26)29(32(37)33(35)38)31(36)27-19-16-15-17-20-27/h15-17,19-24,30,36H,2-14,18,25H2,1H3/b31-29+
• InChIKey: LAEVDSQBUHLKGT-OWWNRXNESA-N
• XLogP: 8.73
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.72
LogP ≤ 5	8.73
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': 'Aliphatic_long_chain', '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-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 6082152) is (4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccc(F)cc1.

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

The InChIKey is LAEVDSQBUHLKGT-OWWNRXNESA-N. The full InChI is InChI=1S/C33H44FNO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-35-30(26-21-23-28(34)24-22-26)29(32(37)33(35)38)31(36)27-19-16-15-17-20-27/h15-17,19-24,30,36H,2-14,18,25H2,1H3/b31-29+.

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

(4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 521.72 g/mol, XLogP of 8.73, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6082152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).