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

C34H36F6N2O4 — CID 89152002

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

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[3-(2-phenylethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 89152002) has the molecular formula C34H36F6N2O4 and a molecular weight of 650.66 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-[3-(2-phenylethyl)phenyl]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-[3-(2-phenylethyl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 89152002
• Molecular Formula: C34H36F6N2O4
• Molecular Weight: 650.66 g/mol
• Exact Mass: 650.26
• IUPAC Name: 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[3-(2-phenylethyl)phenyl]imidazolidine-2,4-dione
• SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2cccc(CCc3ccccc3)c2)C1=O
• InChI: InChI=1S/C34H36F6N2O4/c1-3-10-25-22-27(32(45,33(35,36)37)34(38,39)40)17-18-28(25)46-20-8-7-19-42-29(43)31(2,41-30(42)44)26-14-9-13-24(21-26)16-15-23-11-5-4-6-12-23/h4-6,9,11-14,17-18,21-22,45H,3,7-8,10,15-16,19-20H2,1-2H3,(H,41,44)
• InChIKey: ZZSFKUQILXLEQO-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.66
LogP ≤ 5	7.36
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-[3-(2-phenylethyl)phenyl]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-[3-(2-phenylethyl)phenyl]imidazolidine-2,4-dione (CID 89152002) is 3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[3-(2-phenylethyl)phenyl]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-[3-(2-phenylethyl)phenyl]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-[3-(2-phenylethyl)phenyl]imidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(C)(c2cccc(CCc3ccccc3)c2)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-[3-(2-phenylethyl)phenyl]imidazolidine-2,4-dione?

The InChIKey is ZZSFKUQILXLEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6N2O4/c1-3-10-25-22-27(32(45,33(35,36)37)34(38,39)40)17-18-28(25)46-20-8-7-19-42-29(43)31(2,41-30(42)44)26-14-9-13-24(21-26)16-15-23-11-5-4-6-12-23/h4-6,9,11-14,17-18,21-22,45H,3,7-8,10,15-16,19-20H2,1-2H3,(H,41,44).

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-[3-(2-phenylethyl)phenyl]imidazolidine-2,4-dione?

3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methyl-5-[3-(2-phenylethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 650.66 g/mol, XLogP of 7.36, 13 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-[3-(2-phenylethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 89152002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).