4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C36H48F3N3O7 — CID 147738128

About 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 147738128) has the molecular formula C36H48F3N3O7 and a molecular weight of 691.79 g/mol. Its IUPAC name is 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 147738128
• Molecular Formula: C36H48F3N3O7
• Molecular Weight: 691.79 g/mol
• Exact Mass: 691.34
• IUPAC Name: 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCC(=O)CCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C36H48F3N3O7/c1-34(2)32(44)42(29-8-7-28(24-40)31(20-29)36(37,38)39)33(45)41(34)9-3-5-30(43)6-4-10-46-11-12-47-13-14-48-15-16-49-35-21-25-17-26(22-35)19-27(18-25)23-35/h7-8,20,25-27H,3-6,9-19,21-23H2,1-2H3
• InChIKey: GZTYSLSGTHQNNM-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 118.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.79
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 147738128) is 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCC(=O)CCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is GZTYSLSGTHQNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F3N3O7/c1-34(2)32(44)42(29-8-7-28(24-40)31(20-29)36(37,38)39)33(45)41(34)9-3-5-30(43)6-4-10-46-11-12-47-13-14-48-15-16-49-35-21-25-17-26(22-35)19-27(18-25)23-35/h7-8,20,25-27H,3-6,9-19,21-23H2,1-2H3.

What are the key properties of 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 691.79 g/mol, XLogP of 6.29, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 147738128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).