2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid

C25H31F3N4O4Si — CID 67973324

About 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid

2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid (PubChem CID 67973324) has the molecular formula C25H31F3N4O4Si and a molecular weight of 536.63 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid
• PubChem CID: 67973324
• Molecular Formula: C25H31F3N4O4Si
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid
• SMILES: CC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)nn2)cc1)C(=O)O
• InChI: InChI=1S/C25H31F3N4O4Si/c1-24(2,23(33)34)15-36-18-8-6-17(7-9-18)19-10-11-20(31-30-19)22-29-21(25(26,27)28)14-32(22)16-35-12-13-37(3,4)5/h6-11,14H,12-13,15-16H2,1-5H3,(H,33,34)
• InChIKey: AAFNCTRXGSRUQQ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid?

The IUPAC name of 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid (CID 67973324) is 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)nn2)cc1)C(=O)O.

What is the InChIKey of 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid?

The InChIKey is AAFNCTRXGSRUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4Si/c1-24(2,23(33)34)15-36-18-8-6-17(7-9-18)19-10-11-20(31-30-19)22-29-21(25(26,27)28)14-32(22)16-35-12-13-37(3,4)5/h6-11,14H,12-13,15-16H2,1-5H3,(H,33,34).

What are the key properties of 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid?

2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid has a molecular weight of 536.63 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyridazin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 67973324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).