3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione

C28H32F6N2O3 — CID 143683964

About 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione

3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione (PubChem CID 143683964) has the molecular formula C28H32F6N2O3 and a molecular weight of 558.56 g/mol. Its IUPAC name is 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione
• PubChem CID: 143683964
• Molecular Formula: C28H32F6N2O3
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.23
• IUPAC Name: 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione
• SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1CCCCCN1C(=O)NC(C)(c2ccccc2)C1=O
• InChI: InChI=1S/C28H32F6N2O3/c1-4-11-19-17-21(26(39,27(29,30)31)28(32,33)34)16-18(2)22(19)14-9-6-10-15-36-23(37)25(3,35-24(36)38)20-12-7-5-8-13-20/h5,7-8,12-13,16-17,39H,4,6,9-11,14-15H2,1-3H3,(H,35,38)
• InChIKey: ISCCDDFWIILMER-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione?

The IUPAC name of 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione (CID 143683964) is 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione?

The canonical SMILES for 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1CCCCCN1C(=O)NC(C)(c2ccccc2)C1=O.

What is the InChIKey of 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione?

The InChIKey is ISCCDDFWIILMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N2O3/c1-4-11-19-17-21(26(39,27(29,30)31)28(32,33)34)16-18(2)22(19)14-9-6-10-15-36-23(37)25(3,35-24(36)38)20-12-7-5-8-13-20/h5,7-8,12-13,16-17,39H,4,6,9-11,14-15H2,1-3H3,(H,35,38).

What are the key properties of 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione?

3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione has a molecular weight of 558.56 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-6-propylphenyl]pentyl]-5-methyl-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 143683964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).