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

C33H43FN2O5 — CID 98067211

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

(4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98067211) has the molecular formula C33H43FN2O5 and a molecular weight of 566.71 g/mol. Its IUPAC name is (4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98067211
• Molecular Formula: C33H43FN2O5
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.32
• IUPAC Name: (4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F
• InChI: InChI=1S/C33H43FN2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-35-30(27-18-15-16-19-28(27)34)29(32(38)33(35)39)31(37)25-20-22-26(23-21-25)36(40)41/h15-16,18-23,30,37H,2-14,17,24H2,1H3/b31-29+/t30-/m1/s1
• InChIKey: SNNSEWRFEQJZFE-VEZPTTSMSA-N
• XLogP: 8.64
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	8.64
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 98067211) is (4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is CCCCCCCCCCCCCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F.

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

The InChIKey is SNNSEWRFEQJZFE-VEZPTTSMSA-N. The full InChI is InChI=1S/C33H43FN2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-35-30(27-18-15-16-19-28(27)34)29(32(38)33(35)39)31(37)25-20-22-26(23-21-25)36(40)41/h15-16,18-23,30,37H,2-14,17,24H2,1H3/b31-29+/t30-/m1/s1.

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

(4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 566.71 g/mol, XLogP of 8.64, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98067211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).