3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione

C29H34F6N2O4 — CID 24991433

About 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione (PubChem CID 24991433) has the molecular formula C29H34F6N2O4 and a molecular weight of 588.59 g/mol. Its IUPAC name is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
• PubChem CID: 24991433
• Molecular Formula: C29H34F6N2O4
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.24
• IUPAC Name: 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
• SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(C(C)C)cc2)C1=O
• InChI: InChI=1S/C29H34F6N2O4/c1-5-8-20-17-22(27(40,28(30,31)32)29(33,34)35)13-14-23(20)41-16-7-6-15-37-24(38)26(4,36-25(37)39)21-11-9-19(10-12-21)18(2)3/h9-14,17-18,40H,5-8,15-16H2,1-4H3,(H,36,39)
• InChIKey: CQYKJVUODCCUQT-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?

The IUPAC name of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione (CID 24991433) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione.

What is the SMILES notation for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?

The canonical SMILES for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2ccc(C(C)C)cc2)C1=O.

What is the InChIKey of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?

The InChIKey is CQYKJVUODCCUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N2O4/c1-5-8-20-17-22(27(40,28(30,31)32)29(33,34)35)13-14-23(20)41-16-7-6-15-37-24(38)26(4,36-25(37)39)21-11-9-19(10-12-21)18(2)3/h9-14,17-18,40H,5-8,15-16H2,1-4H3,(H,36,39).

What are the key properties of 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione?

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione has a molecular weight of 588.59 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 24991433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).