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

C34H28F4N2O4 — CID 166088514

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

ethyl 2-[[2,5-difluoro-4-(4-fluoro-3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 166088514) has the molecular formula C34H28F4N2O4 and a molecular weight of 604.60 g/mol. Its IUPAC name is ethyl 2-[[2,5-difluoro-4-(4-fluoro-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-(4-fluoro-3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 166088514
• Molecular Formula: C34H28F4N2O4
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.20
• IUPAC Name: ethyl 2-[[2,5-difluoro-4-(4-fluoro-3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: CCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ccccc5)c4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C34H28F4N2O4/c1-2-42-34(41)23-13-29(38)33-30(14-23)40(18-24-10-11-43-24)32(39-33)16-22-12-28(37)25(17-27(22)36)21-8-9-26(35)31(15-21)44-19-20-6-4-3-5-7-20/h3-9,12-15,17,24H,2,10-11,16,18-19H2,1H3/t24-/m0/s1
• InChIKey: BUVDZOBZCXLNPA-DEOSSOPVSA-N
• XLogP: 7.40
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	7.40
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-(4-fluoro-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-(4-fluoro-3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 166088514) is ethyl 2-[[2,5-difluoro-4-(4-fluoro-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-(4-fluoro-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-(4-fluoro-3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is CCOC(=O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ccccc5)c4)cc3F)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is BUVDZOBZCXLNPA-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H28F4N2O4/c1-2-42-34(41)23-13-29(38)33-30(14-23)40(18-24-10-11-43-24)32(39-33)16-22-12-28(37)25(17-27(22)36)21-8-9-26(35)31(15-21)44-19-20-6-4-3-5-7-20/h3-9,12-15,17,24H,2,10-11,16,18-19H2,1H3/t24-/m0/s1.

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

ethyl 2-[[2,5-difluoro-4-(4-fluoro-3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 604.60 g/mol, XLogP of 7.40, 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-(4-fluoro-3-phenylmethoxyphenyl)phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166088514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).