2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C32H27ClFN3O6 — CID 156813665

About 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 156813665) has the molecular formula C32H27ClFN3O6 and a molecular weight of 604.03 g/mol. Its IUPAC name is 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 156813665
• Molecular Formula: C32H27ClFN3O6
• Molecular Weight: 604.03 g/mol
• Exact Mass: 603.16
• IUPAC Name: 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)n(C)c2=O)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C32H27ClFN3O6/c1-32(22-10-9-20(33)17-23(22)34)42-27-6-4-5-21(29(27)43-32)25-12-8-18(30(38)36(25)2)16-28-35-24-11-7-19(31(39)40)15-26(24)37(28)13-14-41-3/h4-12,15,17H,13-14,16H2,1-3H3,(H,39,40)
• InChIKey: PABMEJCHGUQDDI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 104.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.03
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 156813665) is 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)n(C)c2=O)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is PABMEJCHGUQDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN3O6/c1-32(22-10-9-20(33)17-23(22)34)42-27-6-4-5-21(29(27)43-32)25-12-8-18(30(38)36(25)2)16-28-35-24-11-7-19(31(39)40)15-26(24)37(28)13-14-41-3/h4-12,15,17H,13-14,16H2,1-3H3,(H,39,40).

What are the key properties of 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 604.03 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156813665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).