2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile

C33H29F6N3O6 — CID 59201110

About 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile

2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile (PubChem CID 59201110) has the molecular formula C33H29F6N3O6 and a molecular weight of 677.60 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile
• PubChem CID: 59201110
• Molecular Formula: C33H29F6N3O6
• Molecular Weight: 677.60 g/mol
• Exact Mass: 677.20
• IUPAC Name: 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile
• SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c(C#N)c1
• InChI: InChI=1S/C33H29F6N3O6/c1-3-4-20-15-23(31(45,32(34,35)36)33(37,38)39)7-9-25(20)48-24-8-5-19(21(16-24)18-40)11-12-42-28(43)30(2,41-29(42)44)22-6-10-26-27(17-22)47-14-13-46-26/h5-10,15-17,45H,3-4,11-14H2,1-2H3,(H,41,44)
• InChIKey: LNXNXWPTTVKOGC-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 121.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.60
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile?

The IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile (CID 59201110) is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile.

What is the SMILES notation for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile?

The canonical SMILES for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c(C#N)c1.

What is the InChIKey of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile?

The InChIKey is LNXNXWPTTVKOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F6N3O6/c1-3-4-20-15-23(31(45,32(34,35)36)33(37,38)39)7-9-25(20)48-24-8-5-19(21(16-24)18-40)11-12-42-28(43)30(2,41-29(42)44)22-6-10-26-27(17-22)47-14-13-46-26/h5-10,15-17,45H,3-4,11-14H2,1-2H3,(H,41,44).

What are the key properties of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile?

2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile has a molecular weight of 677.60 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethyl]-5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]benzonitrile is sourced from PubChem (CID 59201110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).