2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid

C34H26ClF3N2O5 — CID 156813636

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 156813636) has the molecular formula C34H26ClF3N2O5 and a molecular weight of 635.04 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 156813636
• Molecular Formula: C34H26ClF3N2O5
• Molecular Weight: 635.04 g/mol
• Exact Mass: 634.15
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCCO4)c(F)c3)c2O1
• InChI: InChI=1S/C34H26ClF3N2O5/c1-34(24-9-8-20(35)15-27(24)38)44-30-6-2-5-22(32(30)45-34)19-12-25(36)23(26(37)13-19)16-31-39-28-10-7-18(33(41)42)14-29(28)40(31)17-21-4-3-11-43-21/h2,5-10,12-15,21H,3-4,11,16-17H2,1H3,(H,41,42)
• InChIKey: QEDWLYGPBDIIHW-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.04
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 156813636) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is CC1(c2ccc(Cl)cc2F)Oc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCCO4)c(F)c3)c2O1.

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

The InChIKey is QEDWLYGPBDIIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClF3N2O5/c1-34(24-9-8-20(35)15-27(24)38)44-30-6-2-5-22(32(30)45-34)19-12-25(36)23(26(37)13-19)16-31-39-28-10-7-18(33(41)42)14-29(28)40(31)17-21-4-3-11-43-21/h2,5-10,12-15,21H,3-4,11,16-17H2,1H3,(H,41,42).

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

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 635.04 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156813636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).