About (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one
(E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 155514315) has the molecular formula C26H21Cl2N3O
and a molecular weight of 462.38 g/mol. Its IUPAC name is (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one |
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| PubChem CID | 155514315 |
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| Molecular Formula | C26H21Cl2N3O |
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| Molecular Weight | 462.38 g/mol |
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| Exact Mass | 461.11 |
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| IUPAC Name | (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one |
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| SMILES | O=C(/C=C/c1ccccc1)c1ccc(CCc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1 |
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| InChI | InChI=1S/C26H21Cl2N3O/c27-24-14-9-21(16-25(24)28)17-31-18-23(29-30-31)13-8-20-6-11-22(12-7-20)26(32)15-10-19-4-2-1-3-5-19/h1-7,9-12,14-16,18H,8,13,17H2/b15-10+ |
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| InChIKey | HKJUTXZRIMWNKH-XNTDXEJSSA-N |
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| XLogP | 6.31 |
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| TPSA | 47.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 462.38 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one (CID 155514315) is (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(CCc2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1.
What is the InChIKey of (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is HKJUTXZRIMWNKH-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H21Cl2N3O/c27-24-14-9-21(16-25(24)28)17-31-18-23(29-30-31)13-8-20-6-11-22(12-7-20)26(32)15-10-19-4-2-1-3-5-19/h1-7,9-12,14-16,18H,8,13,17H2/b15-10+.
What are the key properties of (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 462.38 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 155514315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).