About 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid (PubChem CID 67187651) has the molecular formula C33H34F3NO3
and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid.
Molecular Properties
| Compound Name | 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid |
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| PubChem CID | 67187651 |
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| Molecular Formula | C33H34F3NO3 |
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| Molecular Weight | 549.63 g/mol |
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| Exact Mass | 549.25 |
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| IUPAC Name | 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid |
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| SMILES | CCCCCCc1ccc(C#Cc2ccc(CN(C(=O)C(=O)O)C(C)(C)c3ccc(C(F)(F)F)cc3)cc2)cc1 |
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| InChI | InChI=1S/C33H34F3NO3/c1-4-5-6-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)23-37(30(38)31(39)40)32(2,3)28-19-21-29(22-20-28)33(34,35)36/h9-12,15-22H,4-8,23H2,1-3H3,(H,39,40) |
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| InChIKey | KIQKIAOKYGPZKG-UHFFFAOYSA-N |
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| XLogP | 7.58 |
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| TPSA | 57.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.63 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid (CID 67187651) is 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid is CCCCCCc1ccc(C#Cc2ccc(CN(C(=O)C(=O)O)C(C)(C)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is KIQKIAOKYGPZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3NO3/c1-4-5-6-7-8-24-9-11-25(12-10-24)13-14-26-15-17-27(18-16-26)23-37(30(38)31(39)40)32(2,3)28-19-21-29(22-20-28)33(34,35)36/h9-12,15-22H,4-8,23H2,1-3H3,(H,39,40).
What are the key properties of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid?
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 549.63 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67187651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).