About 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol
3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol (PubChem CID 3123811) has the molecular formula C42H30N4O3
and a molecular weight of 638.73 g/mol. Its IUPAC name is 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol.
Molecular Properties
| Compound Name | 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol |
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| PubChem CID | 3123811 |
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| Molecular Formula | C42H30N4O3 |
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| Molecular Weight | 638.73 g/mol |
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| Exact Mass | 638.23 |
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| IUPAC Name | 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol |
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| SMILES | Oc1cccc(-c2nc(-c3ccccc3)c(-c3ccc(Oc4ccc(-c5[nH]c(-c6cccc(O)c6)nc5-c5ccccc5)cc4)cc3)[nH]2)c1 |
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| InChI | InChI=1S/C42H30N4O3/c47-33-15-7-13-31(25-33)41-43-37(27-9-3-1-4-10-27)39(45-41)29-17-21-35(22-18-29)49-36-23-19-30(20-24-36)40-38(28-11-5-2-6-12-28)44-42(46-40)32-14-8-16-34(48)26-32/h1-26,47-48H,(H,43,45)(H,44,46) |
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| InChIKey | KUVHUGOILATPQL-UHFFFAOYSA-N |
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| XLogP | 10.34 |
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| TPSA | 107.05 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 638.73 |
| LogP ≤ 5 | 10.34 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol?
The IUPAC name of 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol (CID 3123811) is 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol.
What is the SMILES notation for 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol?
The canonical SMILES for 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol is Oc1cccc(-c2nc(-c3ccccc3)c(-c3ccc(Oc4ccc(-c5[nH]c(-c6cccc(O)c6)nc5-c5ccccc5)cc4)cc3)[nH]2)c1.
What is the InChIKey of 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol?
The InChIKey is KUVHUGOILATPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4O3/c47-33-15-7-13-31(25-33)41-43-37(27-9-3-1-4-10-27)39(45-41)29-17-21-35(22-18-29)49-36-23-19-30(20-24-36)40-38(28-11-5-2-6-12-28)44-42(46-40)32-14-8-16-34(48)26-32/h1-26,47-48H,(H,43,45)(H,44,46).
What are the key properties of 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol?
3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol has a molecular weight of 638.73 g/mol, XLogP of 10.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenoxy]phenyl]-4-phenyl-1H-imidazol-2-yl]phenol is sourced from PubChem (CID 3123811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).