5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione

C29H32F6N2O6 — CID 88586680

About 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione (PubChem CID 88586680) has the molecular formula C29H32F6N2O6 and a molecular weight of 618.57 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione
• PubChem CID: 88586680
• Molecular Formula: C29H32F6N2O6
• Molecular Weight: 618.57 g/mol
• Exact Mass: 618.22
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione
• SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCN1C(=O)NC(CC)(c2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C29H32F6N2O6/c1-4-7-17-13-20(27(40,28(30,31)32)29(33,34)35)14-18(8-5-2)23(17)41-12-11-37-24(38)26(6-3,36-25(37)39)19-9-10-21-22(15-19)43-16-42-21/h9-10,13-15,40H,4-8,11-12,16H2,1-3H3,(H,36,39)
• InChIKey: XBNGLJAZUKQQLD-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione (CID 88586680) is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCN1C(=O)NC(CC)(c2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione?

The InChIKey is XBNGLJAZUKQQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N2O6/c1-4-7-17-13-20(27(40,28(30,31)32)29(33,34)35)14-18(8-5-2)23(17)41-12-11-37-24(38)26(6-3,36-25(37)39)19-9-10-21-22(15-19)43-16-42-21/h9-10,13-15,40H,4-8,11-12,16H2,1-3H3,(H,36,39).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione?

5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione has a molecular weight of 618.57 g/mol, XLogP of 5.87, 11 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)-5-ethyl-3-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenoxy]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 88586680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).