About 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol
3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol (PubChem CID 139618188) has the molecular formula C38H29BrO2
and a molecular weight of 597.55 g/mol. Its IUPAC name is 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol.
Molecular Properties
| Compound Name | 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol |
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| PubChem CID | 139618188 |
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| Molecular Formula | C38H29BrO2 |
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| Molecular Weight | 597.55 g/mol |
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| Exact Mass | 596.14 |
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| IUPAC Name | 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol |
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| SMILES | CCc1ccccc1C(O)(C#Cc1cccc(C#CC(O)(c2ccccc2)c2ccccc2Br)c1)c1ccccc1 |
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| InChI | InChI=1S/C38H29BrO2/c1-2-31-16-9-10-21-34(31)37(40,32-17-5-3-6-18-32)26-24-29-14-13-15-30(28-29)25-27-38(41,33-19-7-4-8-20-33)35-22-11-12-23-36(35)39/h3-23,28,40-41H,2H2,1H3 |
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| InChIKey | QQPVAPXHMAMLEQ-UHFFFAOYSA-N |
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| XLogP | 7.59 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.55 |
| LogP ≤ 5 | 7.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol?
The IUPAC name of 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol (CID 139618188) is 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol?
The canonical SMILES for 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol is CCc1ccccc1C(O)(C#Cc1cccc(C#CC(O)(c2ccccc2)c2ccccc2Br)c1)c1ccccc1.
What is the InChIKey of 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol?
The InChIKey is QQPVAPXHMAMLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29BrO2/c1-2-31-16-9-10-21-34(31)37(40,32-17-5-3-6-18-32)26-24-29-14-13-15-30(28-29)25-27-38(41,33-19-7-4-8-20-33)35-22-11-12-23-36(35)39/h3-23,28,40-41H,2H2,1H3.
What are the key properties of 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol?
3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol has a molecular weight of 597.55 g/mol, XLogP of 7.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-bromophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-(2-ethylphenyl)-1-phenylprop-2-yn-1-ol is sourced from PubChem (CID 139618188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).