ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C27H31BF2N2O5 — CID 155627025

About ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 155627025) has the molecular formula C27H31BF2N2O5 and a molecular weight of 512.36 g/mol. Its IUPAC name is ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 155627025
• Molecular Formula: C27H31BF2N2O5
• Molecular Weight: 512.36 g/mol
• Exact Mass: 512.23
• IUPAC Name: ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: CCOC(=O)c1ccc2nc(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c3)n(C[C@@H]3CCO3)c2c1F
• InChI: InChI=1S/C27H31BF2N2O5/c1-6-34-25(33)18-8-10-21-24(23(18)30)32(15-17-11-12-35-17)22(31-21)14-16-7-9-19(20(29)13-16)28-36-26(2,3)27(4,5)37-28/h7-10,13,17H,6,11-12,14-15H2,1-5H3/t17-/m0/s1
• InChIKey: MCNAJQPCFCHQIL-KRWDZBQOSA-N
• XLogP: 4.17
• TPSA: 71.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.36
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 155627025) is ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(Cc3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c3)n(C[C@@H]3CCO3)c2c1F.

What is the InChIKey of ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is MCNAJQPCFCHQIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31BF2N2O5/c1-6-34-25(33)18-8-10-21-24(23(18)30)32(15-17-11-12-35-17)22(31-21)14-16-7-9-19(20(29)13-16)28-36-26(2,3)27(4,5)37-28/h7-10,13,17H,6,11-12,14-15H2,1-5H3/t17-/m0/s1.

What are the key properties of ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 512.36 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-fluoro-2-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155627025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).