2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H25ClF2N2O4 — CID 155190396

About 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 155190396) has the molecular formula C32H25ClF2N2O4 and a molecular weight of 575.01 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 155190396
• Molecular Formula: C32H25ClF2N2O4
• Molecular Weight: 575.01 g/mol
• Exact Mass: 574.15
• IUPAC Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)c4)c(F)c3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C32H25ClF2N2O4/c33-23-7-5-22(27(34)16-23)18-41-24-3-1-2-20(14-24)26-8-4-19(12-28(26)35)13-31-36-29-9-6-21(32(38)39)15-30(29)37(31)17-25-10-11-40-25/h1-9,12,14-16,25H,10-11,13,17-18H2,(H,38,39)
• InChIKey: KMBQYZQQPDAMHC-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.01
LogP ≤ 5	7.29
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]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 155190396) is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)c4)c(F)c3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is KMBQYZQQPDAMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF2N2O4/c33-23-7-5-22(27(34)16-23)18-41-24-3-1-2-20(14-24)26-8-4-19(12-28(26)35)13-31-36-29-9-6-21(32(38)39)15-30(29)37(31)17-25-10-11-40-25/h1-9,12,14-16,25H,10-11,13,17-18H2,(H,38,39).

What are the key properties of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 575.01 g/mol, XLogP of 7.29, 9 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]phenyl]-3-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155190396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).