methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C32H26F3N3O6 — CID 159801615

About methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 159801615) has the molecular formula C32H26F3N3O6 and a molecular weight of 605.57 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 159801615
• Molecular Formula: C32H26F3N3O6
• Molecular Weight: 605.57 g/mol
• Exact Mass: 605.18
• IUPAC Name: methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2ccc(-c3cccc(OCc4ccc5c(c4)OC(F)(F)O5)n3)cc2F)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C32H26F3N3O6/c1-40-13-12-38-26-16-22(31(39)41-2)9-10-25(26)36-29(38)17-20-7-8-21(15-23(20)33)24-4-3-5-30(37-24)42-18-19-6-11-27-28(14-19)44-32(34,35)43-27/h3-11,14-16H,12-13,17-18H2,1-2H3
• InChIKey: MBGKDZIJTMGQMY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 93.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.57
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 159801615) is methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2ccc(-c3cccc(OCc4ccc5c(c4)OC(F)(F)O5)n3)cc2F)nc2ccc(C(=O)OC)cc21.

What is the InChIKey of methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is MBGKDZIJTMGQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O6/c1-40-13-12-38-26-16-22(31(39)41-2)9-10-25(26)36-29(38)17-20-7-8-21(15-23(20)33)24-4-3-5-30(37-24)42-18-19-6-11-27-28(14-19)44-32(34,35)43-27/h3-11,14-16H,12-13,17-18H2,1-2H3.

What are the key properties of methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 605.57 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 159801615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).