2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane

C29H30ClFN6O2Si — CID 164870510

About 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 164870510) has the molecular formula C29H30ClFN6O2Si and a molecular weight of 577.14 g/mol. Its IUPAC name is 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 164870510
• Molecular Formula: C29H30ClFN6O2Si
• Molecular Weight: 577.14 g/mol
• Exact Mass: 576.19
• IUPAC Name: 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: C=C(F)/C=C/n1cc(-c2cnc3ccc(Oc4ccc5nc(C)n(COCC[Si](C)(C)C)c5c4)c(Cl)c3n2)cn1
• InChI: InChI=1S/C29H30ClFN6O2Si/c1-19(31)10-11-36-17-21(15-33-36)25-16-32-24-8-9-27(28(30)29(24)35-25)39-22-6-7-23-26(14-22)37(20(2)34-23)18-38-12-13-40(3,4)5/h6-11,14-17H,1,12-13,18H2,2-5H3/b11-10+
• InChIKey: CPACMBXCJLSUGT-ZHACJKMWSA-N
• XLogP: 7.86
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.14
LogP ≤ 5	7.86
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane (CID 164870510) is 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane is C=C(F)/C=C/n1cc(-c2cnc3ccc(Oc4ccc5nc(C)n(COCC[Si](C)(C)C)c5c4)c(Cl)c3n2)cn1.

What is the InChIKey of 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is CPACMBXCJLSUGT-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H30ClFN6O2Si/c1-19(31)10-11-36-17-21(15-33-36)25-16-32-24-8-9-27(28(30)29(24)35-25)39-22-6-7-23-26(14-22)37(20(2)34-23)18-38-12-13-40(3,4)5/h6-11,14-17H,1,12-13,18H2,2-5H3/b11-10+.

What are the key properties of 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 577.14 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[5-chloro-3-[1-[(1E)-3-fluorobuta-1,3-dienyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 164870510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).