3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione

C34H38F6N2O3 — CID 89151975

About 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione

3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione (PubChem CID 89151975) has the molecular formula C34H38F6N2O3 and a molecular weight of 636.68 g/mol. Its IUPAC name is 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
• PubChem CID: 89151975
• Molecular Formula: C34H38F6N2O3
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.28
• IUPAC Name: 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
• SMILES: CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1CCCCCN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O
• InChI: InChI=1S/C34H38F6N2O3/c1-4-11-24-20-27(32(45,33(35,36)37)34(38,39)40)21-25(12-5-2)28(24)15-7-6-10-18-42-29(43)31(3,41-30(42)44)26-17-16-22-13-8-9-14-23(22)19-26/h8-9,13-14,16-17,19-21,45H,4-7,10-12,15,18H2,1-3H3,(H,41,44)
• InChIKey: SHGHDRNWPOXKGG-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	8.24
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)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione?

The IUPAC name of 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione (CID 89151975) is 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione.

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

The canonical SMILES for 3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1CCCCCN1C(=O)NC(C)(c2ccc3ccccc3c2)C1=O.

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

The InChIKey is SHGHDRNWPOXKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F6N2O3/c1-4-11-24-20-27(32(45,33(35,36)37)34(38,39)40)21-25(12-5-2)28(24)15-7-6-10-18-42-29(43)31(3,41-30(42)44)26-17-16-22-13-8-9-14-23(22)19-26/h8-9,13-14,16-17,19-21,45H,4-7,10-12,15,18H2,1-3H3,(H,41,44).

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

3-[5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione has a molecular weight of 636.68 g/mol, XLogP of 8.24, 12 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)-2,6-dipropylphenyl]pentyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 89151975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).