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

C34H46N2O6 — CID 4020954

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

1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4020954) has the molecular formula C34H46N2O6 and a molecular weight of 578.75 g/mol. Its IUPAC name is 1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4020954
• Molecular Formula: C34H46N2O6
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.34
• IUPAC Name: 1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCCCCCCCCCCCCN1C(=O)C(=O)C(=C(O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(OC)cc1
• InChI: InChI=1S/C34H46N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-35-31(26-19-23-29(42-2)24-20-26)30(33(38)34(35)39)32(37)27-17-21-28(22-18-27)36(40)41/h17-24,31,37H,3-16,25H2,1-2H3
• InChIKey: IHIQJRXYOHZCEC-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 4020954) is 1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCCCCCCCCCCCCCCCN1C(=O)C(=O)C(=C(O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(OC)cc1.

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

The InChIKey is IHIQJRXYOHZCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-35-31(26-19-23-29(42-2)24-20-26)30(33(38)34(35)39)32(37)27-17-21-28(22-18-27)36(40)41/h17-24,31,37H,3-16,25H2,1-2H3.

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

1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 578.75 g/mol, XLogP of 8.51, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4020954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).