5-(1,3-benzodioxol-5-yl)-3-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione

C32H30F6N2O6 — CID 87198338

About 5-(1,3-benzodioxol-5-yl)-3-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-3-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione (PubChem CID 87198338) has the molecular formula C32H30F6N2O6 and a molecular weight of 652.59 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-3-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 87198338
• Molecular Formula: C32H30F6N2O6
• Molecular Weight: 652.59 g/mol
• Exact Mass: 652.20
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-3-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione
• SMILES: CCCc1c(OCCCN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)cccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C32H30F6N2O6/c1-3-6-23-22(19-9-11-20(12-10-19)30(43,31(33,34)35)32(36,37)38)7-4-8-24(23)44-16-5-15-40-27(41)29(2,39-28(40)42)21-13-14-25-26(17-21)46-18-45-25/h4,7-14,17,43H,3,5-6,15-16,18H2,1-2H3,(H,39,42)
• InChIKey: HNIDQPGQYDSIMP-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.59
LogP ≤ 5	6.58
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-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione (CID 87198338) is 5-(1,3-benzodioxol-5-yl)-3-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione.

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

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione is CCCc1c(OCCCN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)cccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.

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

The InChIKey is HNIDQPGQYDSIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N2O6/c1-3-6-23-22(19-9-11-20(12-10-19)30(43,31(33,34)35)32(36,37)38)7-4-8-24(23)44-16-5-15-40-27(41)29(2,39-28(40)42)21-13-14-25-26(17-21)46-18-45-25/h4,7-14,17,43H,3,5-6,15-16,18H2,1-2H3,(H,39,42).

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

5-(1,3-benzodioxol-5-yl)-3-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 652.59 g/mol, XLogP of 6.58, 10 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-[3-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-propylphenoxy]propyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 87198338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).