1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one

C28H36F2N2O6SSi — CID 165009420

About 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one

1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one (PubChem CID 165009420) has the molecular formula C28H36F2N2O6SSi and a molecular weight of 594.75 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one
• PubChem CID: 165009420
• Molecular Formula: C28H36F2N2O6SSi
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.20
• IUPAC Name: 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one
• SMILES: CC1(CC(=O)c2ccc3c(c2)n(COCC[Si](C)(C)C)c(=O)n3-c2cccc(OC(F)F)c2)CCS(=O)(=O)CC1
• InChI: InChI=1S/C28H36F2N2O6SSi/c1-28(10-13-39(35,36)14-11-28)18-25(33)20-8-9-23-24(16-20)31(19-37-12-15-40(2,3)4)27(34)32(23)21-6-5-7-22(17-21)38-26(29)30/h5-9,16-17,26H,10-15,18-19H2,1-4H3
• InChIKey: VLENKPIGXYOJIR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 96.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	5.49
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one?

The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one (CID 165009420) is 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one.

What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one?

The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one is CC1(CC(=O)c2ccc3c(c2)n(COCC[Si](C)(C)C)c(=O)n3-c2cccc(OC(F)F)c2)CCS(=O)(=O)CC1.

What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one?

The InChIKey is VLENKPIGXYOJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N2O6SSi/c1-28(10-13-39(35,36)14-11-28)18-25(33)20-8-9-23-24(16-20)31(19-37-12-15-40(2,3)4)27(34)32(23)21-6-5-7-22(17-21)38-26(29)30/h5-9,16-17,26H,10-15,18-19H2,1-4H3.

What are the key properties of 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one?

1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one has a molecular weight of 594.75 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(difluoromethoxy)phenyl]-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one is sourced from PubChem (CID 165009420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).