2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane

C25H25F5N2O5Si — CID 142555244

About 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane

2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane (PubChem CID 142555244) has the molecular formula C25H25F5N2O5Si and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane
• PubChem CID: 142555244
• Molecular Formula: C25H25F5N2O5Si
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane
• SMILES: C[Si](C)(C)C#Cc1cccc(Oc2ncnc3cc(OCCOC(F)F)c(OCCOC(F)F)cc23)c1F
• InChI: InChI=1S/C25H25F5N2O5Si/c1-38(2,3)12-7-16-5-4-6-19(22(16)26)37-23-17-13-20(33-8-10-35-24(27)28)21(14-18(17)31-15-32-23)34-9-11-36-25(29)30/h4-6,13-15,24-25H,8-11H2,1-3H3
• InChIKey: NOSWEJCIUKNZPG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 71.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane?

The IUPAC name of 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane (CID 142555244) is 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane.

What is the SMILES notation for 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane?

The canonical SMILES for 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane is C[Si](C)(C)C#Cc1cccc(Oc2ncnc3cc(OCCOC(F)F)c(OCCOC(F)F)cc23)c1F.

What is the InChIKey of 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane?

The InChIKey is NOSWEJCIUKNZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N2O5Si/c1-38(2,3)12-7-16-5-4-6-19(22(16)26)37-23-17-13-20(33-8-10-35-24(27)28)21(14-18(17)31-15-32-23)34-9-11-36-25(29)30/h4-6,13-15,24-25H,8-11H2,1-3H3.

What are the key properties of 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane?

2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane has a molecular weight of 556.56 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 142555244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).