ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C34H29F3N2O4 — CID 167320758

About ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 167320758) has the molecular formula C34H29F3N2O4 and a molecular weight of 586.61 g/mol. Its IUPAC name is ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 167320758
• Molecular Formula: C34H29F3N2O4
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.21
• IUPAC Name: ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: CCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5ccccc5)c4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C34H29F3N2O4/c1-2-41-34(40)24-15-30(37)33-31(16-24)39(19-26-11-12-42-26)32(38-33)17-23-14-29(36)27(18-28(23)35)22-9-6-10-25(13-22)43-20-21-7-4-3-5-8-21/h3-10,13-16,18,26H,2,11-12,17,19-20H2,1H3/t26-/m0/s1
• InChIKey: JBWWZERLCJUOHZ-SANMLTNESA-N
• XLogP: 7.26
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 167320758) is ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4cccc(OCc5ccccc5)c4)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is JBWWZERLCJUOHZ-SANMLTNESA-N. The full InChI is InChI=1S/C34H29F3N2O4/c1-2-41-34(40)24-15-30(37)33-31(16-24)39(19-26-11-12-42-26)32(38-33)17-23-14-29(36)27(18-28(23)35)22-9-6-10-25(13-22)43-20-21-7-4-3-5-8-21/h3-10,13-16,18,26H,2,11-12,17,19-20H2,1H3/t26-/m0/s1.

What are the key properties of ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 586.61 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2,5-difluoro-4-(3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 167320758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).