About 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid
2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid (PubChem CID 51041615) has the molecular formula C28H25ClF2N2O4
and a molecular weight of 526.97 g/mol. Its IUPAC name is 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid |
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| PubChem CID | 51041615 |
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| Molecular Formula | C28H25ClF2N2O4 |
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| Molecular Weight | 526.97 g/mol |
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| Exact Mass | 526.15 |
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| IUPAC Name | 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid |
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| SMILES | O=C(O)COc1ccc(Cn2c(-c3ccccc3OCC3CCC(Cl)C3)nc3cc(F)c(F)cc32)cc1 |
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| InChI | InChI=1S/C28H25ClF2N2O4/c29-19-8-5-18(11-19)15-37-26-4-2-1-3-21(26)28-32-24-12-22(30)23(31)13-25(24)33(28)14-17-6-9-20(10-7-17)36-16-27(34)35/h1-4,6-7,9-10,12-13,18-19H,5,8,11,14-16H2,(H,34,35) |
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| InChIKey | OIXCPIZMGARNJF-UHFFFAOYSA-N |
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| XLogP | 6.28 |
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| TPSA | 73.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.97 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid (CID 51041615) is 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cn2c(-c3ccccc3OCC3CCC(Cl)C3)nc3cc(F)c(F)cc32)cc1.
What is the InChIKey of 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is OIXCPIZMGARNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N2O4/c29-19-8-5-18(11-19)15-37-26-4-2-1-3-21(26)28-32-24-12-22(30)23(31)13-25(24)33(28)14-17-6-9-20(10-7-17)36-16-27(34)35/h1-4,6-7,9-10,12-13,18-19H,5,8,11,14-16H2,(H,34,35).
What are the key properties of 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 526.97 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[2-[(3-chlorocyclopentyl)methoxy]phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 51041615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).