2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid

C26H22ClFN2O4 — CID 161452426

About 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid (PubChem CID 161452426) has the molecular formula C26H22ClFN2O4 and a molecular weight of 480.92 g/mol. Its IUPAC name is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid
• PubChem CID: 161452426
• Molecular Formula: C26H22ClFN2O4
• Molecular Weight: 480.92 g/mol
• Exact Mass: 480.13
• IUPAC Name: 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid
• SMILES: COc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)CC(C)C)cc3C(=O)O)[nH]c2cc1F
• InChI: InChI=1S/C26H22ClFN2O4/c1-13(2)9-22(31)14-7-8-15(17(10-14)26(32)33)24-16(5-4-6-18(24)27)25-29-20-11-19(28)23(34-3)12-21(20)30-25/h4-8,10-13H,9H2,1-3H3,(H,29,30)(H,32,33)
• InChIKey: WASALDGJYLWYQN-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 92.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.92
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid?

The IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid (CID 161452426) is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid.

What is the SMILES notation for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid?

The canonical SMILES for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid is COc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)CC(C)C)cc3C(=O)O)[nH]c2cc1F.

What is the InChIKey of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid?

The InChIKey is WASALDGJYLWYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O4/c1-13(2)9-22(31)14-7-8-15(17(10-14)26(32)33)24-16(5-4-6-18(24)27)25-29-20-11-19(28)23(34-3)12-21(20)30-25/h4-8,10-13H,9H2,1-3H3,(H,29,30)(H,32,33).

What are the key properties of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid?

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid has a molecular weight of 480.92 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutanoyl)benzoic acid is sourced from PubChem (CID 161452426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).