3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione

C30H28F6N2O4 — CID 59200936

About 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione

3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione (PubChem CID 59200936) has the molecular formula C30H28F6N2O4 and a molecular weight of 594.55 g/mol. Its IUPAC name is 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
• PubChem CID: 59200936
• Molecular Formula: C30H28F6N2O4
• Molecular Weight: 594.55 g/mol
• Exact Mass: 594.20
• IUPAC Name: 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
• SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1
• InChI: InChI=1S/C30H28F6N2O4/c1-4-6-20-16-22(28(41,29(31,32)33)30(34,35)36)13-14-24(20)42-23-8-5-7-19(15-23)17-38-25(39)27(3,37-26(38)40)21-11-9-18(2)10-12-21/h5,7-16,41H,4,6,17H2,1-3H3,(H,37,40)
• InChIKey: SWJDYLSMXZONBS-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione?

The IUPAC name of 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione (CID 59200936) is 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione.

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

The canonical SMILES for 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1.

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

The InChIKey is SWJDYLSMXZONBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N2O4/c1-4-6-20-16-22(28(41,29(31,32)33)30(34,35)36)13-14-24(20)42-23-8-5-7-19(15-23)17-38-25(39)27(3,37-26(38)40)21-11-9-18(2)10-12-21/h5,7-16,41H,4,6,17H2,1-3H3,(H,37,40).

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

3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione has a molecular weight of 594.55 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 59200936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).