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

C27H24FN5O5 — CID 18537793

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

2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 18537793) has the molecular formula C27H24FN5O5 and a molecular weight of 517.52 g/mol. Its IUPAC name is 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• PubChem CID: 18537793
• Molecular Formula: C27H24FN5O5
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
• SMILES: CC(c1nc2cc(O)c(F)cc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C
• InChI: InChI=1S/C27H24FN5O5/c1-14(24-30-19-12-17(28)22(34)13-20(19)31-24)25-32-18-8-7-15(11-21(18)33(25)2)26(35)29-9-10-38-23-6-4-3-5-16(23)27(36)37/h3-8,11-14,34H,9-10H2,1-2H3,(H,29,35)(H,30,31)(H,36,37)
• InChIKey: AKJWFUYXXFWVSD-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 142.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The IUPAC name of 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (CID 18537793) is 2-[2-[[2-[1-(6-fluoro-5-hydroxy-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-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?

The canonical SMILES for 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is CC(c1nc2cc(O)c(F)cc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C.

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

The InChIKey is AKJWFUYXXFWVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5/c1-14(24-30-19-12-17(28)22(34)13-20(19)31-24)25-32-18-8-7-15(11-21(18)33(25)2)26(35)29-9-10-38-23-6-4-3-5-16(23)27(36)37/h3-8,11-14,34H,9-10H2,1-2H3,(H,29,35)(H,30,31)(H,36,37).

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

2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid has a molecular weight of 517.52 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 18537793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).