2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid

C34H27ClF4N2O4 — CID 174242352

About 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 174242352) has the molecular formula C34H27ClF4N2O4 and a molecular weight of 639.05 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
• PubChem CID: 174242352
• Molecular Formula: C34H27ClF4N2O4
• Molecular Weight: 639.05 g/mol
• Exact Mass: 638.16
• IUPAC Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
• SMILES: CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(Cl)cc4F)c3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C34H27ClF4N2O4/c1-34(2)17-44-16-31(34)41-29-10-19(33(42)43)5-8-28(29)40-32(41)12-21-9-27(39)23(14-26(21)38)18-4-7-24(36)30(11-18)45-15-20-3-6-22(35)13-25(20)37/h3-11,13-14,31H,12,15-17H2,1-2H3,(H,42,43)
• InChIKey: QKLINERUGQDVPZ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.05
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid (CID 174242352) is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid is CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(Cl)cc4F)c3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

The InChIKey is QKLINERUGQDVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF4N2O4/c1-34(2)17-44-16-31(34)41-29-10-19(33(42)43)5-8-28(29)40-32(41)12-21-9-27(39)23(14-26(21)38)18-4-7-24(36)30(11-18)45-15-20-3-6-22(35)13-25(20)37/h3-11,13-14,31H,12,15-17H2,1-2H3,(H,42,43).

What are the key properties of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 639.05 g/mol, XLogP of 8.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).