Nizral

C₂₆H₂₈Cl₂N₄O₄ — CID 3823

About Nizral

Nizral (PubChem CID 3823) has the molecular formula C₂₆H₂₈Cl₂N₄O₄ and a molecular weight of 531.44 g/mol. Its IUPAC name is 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: Nizral
• PubChem CID: 3823
• Molecular Formula: C₂₆H₂₈Cl₂N₄O₄
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.15
• IUPAC Name: 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
• InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 69.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Nizral?

The IUPAC name of Nizral (CID 3823) is 1-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for Nizral?

The canonical SMILES for Nizral is CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

What is the InChIKey of Nizral?

The InChIKey is XMAYWYJOQHXEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3.

What are the key properties of Nizral?

Nizral has a molecular weight of 531.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Nizral is sourced from PubChem (CID 3823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3823 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1527 — approved-drug record (CC BY-SA 4.0)

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