6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

C25H25F2N3O4Si — CID 162469792

About 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 162469792) has the molecular formula C25H25F2N3O4Si and a molecular weight of 497.57 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• PubChem CID: 162469792
• Molecular Formula: C25H25F2N3O4Si
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.16
• IUPAC Name: 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• SMILES: C[Si](C)(C)CCOCn1c(/C=C2\OC(=O)c3ccccc32)nc2cc(OCC(F)F)c(C#N)cc21
• InChI: InChI=1S/C25H25F2N3O4Si/c1-35(2,3)9-8-32-15-30-20-10-16(13-28)21(33-14-23(26)27)11-19(20)29-24(30)12-22-17-6-4-5-7-18(17)25(31)34-22/h4-7,10-12,23H,8-9,14-15H2,1-3H3/b22-12-
• InChIKey: ZFCQLCHMHICUHK-UUYOSTAYSA-N
• XLogP: 5.53
• TPSA: 86.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	5.53
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'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The IUPAC name of 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (CID 162469792) is 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

What is the SMILES notation for 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The canonical SMILES for 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is C[Si](C)(C)CCOCn1c(/C=C2\OC(=O)c3ccccc32)nc2cc(OCC(F)F)c(C#N)cc21.

What is the InChIKey of 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The InChIKey is ZFCQLCHMHICUHK-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H25F2N3O4Si/c1-35(2,3)9-8-32-15-30-20-10-16(13-28)21(33-14-23(26)27)11-19(20)29-24(30)12-22-17-6-4-5-7-18(17)25(31)34-22/h4-7,10-12,23H,8-9,14-15H2,1-3H3/b22-12-.

What are the key properties of 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 497.57 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-difluoroethoxy)-2-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 162469792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).