4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione

C30H35N3O2 — CID 71124058

About 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione

4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 71124058) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

• Compound Name: 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione
• PubChem CID: 71124058
• Molecular Formula: C30H35N3O2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.27
• IUPAC Name: 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione
• SMILES: CCCCC(CC)CN1C(C)=CC(=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)C=C1C
• InChI: InChI=1S/C30H35N3O2/c1-5-7-14-24(6-2)21-31-22(3)19-25(20-23(31)4)28-29(34)32(26-15-10-8-11-16-26)33(30(28)35)27-17-12-9-13-18-27/h8-13,15-20,24H,5-7,14,21H2,1-4H3
• InChIKey: LCPSVUQCDXOWPD-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione?

The IUPAC name of 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione (CID 71124058) is 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione.

What is the SMILES notation for 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione?

The canonical SMILES for 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione is CCCCC(CC)CN1C(C)=CC(=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)C=C1C.

What is the InChIKey of 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione?

The InChIKey is LCPSVUQCDXOWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-5-7-14-24(6-2)21-31-22(3)19-25(20-23(31)4)28-29(34)32(26-15-10-8-11-16-26)33(30(28)35)27-17-12-9-13-18-27/h8-13,15-20,24H,5-7,14,21H2,1-4H3.

What are the key properties of 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione?

4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 469.63 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 71124058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).