5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione

C25H24F6N2O6 — CID 59234913

About 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione (PubChem CID 59234913) has the molecular formula C25H24F6N2O6 and a molecular weight of 562.46 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 59234913
• Molecular Formula: C25H24F6N2O6
• Molecular Weight: 562.46 g/mol
• Exact Mass: 562.15
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
• SMILES: Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C25H24F6N2O6/c1-14-11-16(23(36,24(26,27)28)25(29,30)31)6-7-17(14)37-10-4-3-9-33-20(34)22(2,32-21(33)35)15-5-8-18-19(12-15)39-13-38-18/h5-8,11-12,36H,3-4,9-10,13H2,1-2H3,(H,32,35)
• InChIKey: KDBIZROADSYOAK-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione (CID 59234913) is 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is KDBIZROADSYOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N2O6/c1-14-11-16(23(36,24(26,27)28)25(29,30)31)6-7-17(14)37-10-4-3-9-33-20(34)22(2,32-21(33)35)15-5-8-18-19(12-15)39-13-38-18/h5-8,11-12,36H,3-4,9-10,13H2,1-2H3,(H,32,35).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione?

5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 562.46 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenoxy]butyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 59234913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).