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

C27H25ClFN3O4 — CID 154603339

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

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid (PubChem CID 154603339) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid
• PubChem CID: 154603339
• Molecular Formula: C27H25ClFN3O4
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.15
• IUPAC Name: 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid
• SMILES: COc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)NCCC(C)C)cc3C(=O)O)[nH]c2cc1F
• InChI: InChI=1S/C27H25ClFN3O4/c1-14(2)9-10-30-26(33)15-7-8-16(18(11-15)27(34)35)24-17(5-4-6-19(24)28)25-31-21-12-20(29)23(36-3)13-22(21)32-25/h4-8,11-14H,9-10H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)
• InChIKey: SWULJLADGUNCBN-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
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-methylbutylcarbamoyl)benzoic acid?

The IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid (CID 154603339) is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid.

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

The canonical SMILES for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid is COc1cc2nc(-c3cccc(Cl)c3-c3ccc(C(=O)NCCC(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-methylbutylcarbamoyl)benzoic acid?

The InChIKey is SWULJLADGUNCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c1-14(2)9-10-30-26(33)15-7-8-16(18(11-15)27(34)35)24-17(5-4-6-19(24)28)25-31-21-12-20(29)23(36-3)13-22(21)32-25/h4-8,11-14H,9-10H2,1-3H3,(H,30,33)(H,31,32)(H,34,35).

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

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(3-methylbutylcarbamoyl)benzoic acid has a molecular weight of 509.97 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 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-methylbutylcarbamoyl)benzoic acid is sourced from PubChem (CID 154603339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).