tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane

C35H42ClF3N2O3SSi — CID 66740288

About tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane

tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane (PubChem CID 66740288) has the molecular formula C35H42ClF3N2O3SSi and a molecular weight of 691.33 g/mol. Its IUPAC name is tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane
• PubChem CID: 66740288
• Molecular Formula: C35H42ClF3N2O3SSi
• Molecular Weight: 691.33 g/mol
• Exact Mass: 690.23
• IUPAC Name: tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(OCCCO[Si](C)(C)C(C)(C)C)cc3Cl)n2-c2ccc(F)cc2)ccc1F
• InChI: InChI=1S/C35H42ClF3N2O3SSi/c1-34(2,3)46(7,8)44-17-9-16-43-26-19-28(36)27(30(39)20-26)22-45-33-40-21-32(41(33)25-13-11-24(37)12-14-25)35(4,5)23-10-15-29(38)31(18-23)42-6/h10-15,18-21H,9,16-17,22H2,1-8H3
• InChIKey: MPAVIKWVDDNCTR-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 45.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.33
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane (CID 66740288) is tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(OCCCO[Si](C)(C)C(C)(C)C)cc3Cl)n2-c2ccc(F)cc2)ccc1F.

What is the InChIKey of tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane?

The InChIKey is MPAVIKWVDDNCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClF3N2O3SSi/c1-34(2,3)46(7,8)44-17-9-16-43-26-19-28(36)27(30(39)20-26)22-45-33-40-21-32(41(33)25-13-11-24(37)12-14-25)35(4,5)23-10-15-29(38)31(18-23)42-6/h10-15,18-21H,9,16-17,22H2,1-8H3.

What are the key properties of tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane?

tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane has a molecular weight of 691.33 g/mol, XLogP of 10.36, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane is sourced from PubChem (CID 66740288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).