About 2-[2-[[2-[1-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
2-[2-[[2-[1-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 18537965) has the molecular formula C27H24FN5O5
and a molecular weight of 517.52 g/mol. Its IUPAC name is 2-[2-[[2-[1-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.
Molecular Properties
| Compound Name | 2-[2-[[2-[1-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid |
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| PubChem CID | 18537965 |
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| Molecular Formula | C27H24FN5O5 |
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| Molecular Weight | 517.52 g/mol |
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| Exact Mass | 517.18 |
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| IUPAC Name | 2-[2-[[2-[1-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid |
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| SMILES | CC(c1nc2c(F)c(O)ccc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C |
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| InChI | InChI=1S/C27H24FN5O5/c1-14(24-30-18-9-10-20(34)22(28)23(18)32-24)25-31-17-8-7-15(13-19(17)33(25)2)26(35)29-11-12-38-21-6-4-3-5-16(21)27(36)37/h3-10,13-14,34H,11-12H2,1-2H3,(H,29,35)(H,30,32)(H,36,37) |
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| InChIKey | GCCBADIKEUZWDT-UHFFFAOYSA-N |
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| XLogP | 3.95 |
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| TPSA | 142.36 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[[2-[1-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[[2-[1-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (CID 18537965) is 2-[2-[[2-[1-(4-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-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[[2-[1-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is CC(c1nc2c(F)c(O)ccc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C.
What is the InChIKey of 2-[2-[[2-[1-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
The InChIKey is GCCBADIKEUZWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5/c1-14(24-30-18-9-10-20(34)22(28)23(18)32-24)25-31-17-8-7-15(13-19(17)33(25)2)26(35)29-11-12-38-21-6-4-3-5-16(21)27(36)37/h3-10,13-14,34H,11-12H2,1-2H3,(H,29,35)(H,30,32)(H,36,37).
What are the key properties of 2-[2-[[2-[1-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
2-[2-[[2-[1-(4-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-(4-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 18537965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).