2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid

C27H24FN5O4 — CID 18537877

About 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid

2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 18537877) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• PubChem CID: 18537877
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• SMILES: CC(c1nc2ccc(F)cc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C
• InChI: InChI=1S/C27H24FN5O4/c1-15(24-30-19-10-8-17(28)14-21(19)31-24)25-32-20-9-7-16(13-22(20)33(25)2)26(34)29-11-12-37-23-6-4-3-5-18(23)27(35)36/h3-10,13-15H,11-12H2,1-2H3,(H,29,34)(H,30,31)(H,35,36)
• InChIKey: QFTKTUTYTBTBIS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 122.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The IUPAC name of 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (CID 18537877) is 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

What is the SMILES notation for 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The canonical SMILES for 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is CC(c1nc2ccc(F)cc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C.

What is the InChIKey of 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The InChIKey is QFTKTUTYTBTBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-15(24-30-19-10-8-17(28)14-21(19)31-24)25-32-20-9-7-16(13-22(20)33(25)2)26(34)29-11-12-37-23-6-4-3-5-18(23)27(35)36/h3-10,13-15H,11-12H2,1-2H3,(H,29,34)(H,30,31)(H,35,36).

What are the key properties of 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid has a molecular weight of 501.52 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[1-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 18537877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).