About (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66793164) has the molecular formula C28H20F3N3O2
and a molecular weight of 487.48 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 66793164 |
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| Molecular Formula | C28H20F3N3O2 |
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| Molecular Weight | 487.48 g/mol |
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| Exact Mass | 487.15 |
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| IUPAC Name | (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid |
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| SMILES | CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(C(F)(F)F)cc1C#N |
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| InChI | InChI=1S/C28H20F3N3O2/c1-2-23(24-10-9-22(28(29,30)31)14-20(24)15-32)27(19-8-11-25-21(13-19)16-33-34-25)18-6-3-17(4-7-18)5-12-26(35)36/h3-14,16H,2H2,1H3,(H,33,34)(H,35,36)/b12-5+,27-23+ |
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| InChIKey | PBKWBBJBGQMKTC-BMMXBHDXSA-N |
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| XLogP | 6.92 |
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| TPSA | 89.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.48 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66793164) is (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is PBKWBBJBGQMKTC-BMMXBHDXSA-N. The full InChI is InChI=1S/C28H20F3N3O2/c1-2-23(24-10-9-22(28(29,30)31)14-20(24)15-32)27(19-8-11-25-21(13-19)16-33-34-25)18-6-3-17(4-7-18)5-12-26(35)36/h3-14,16H,2H2,1H3,(H,33,34)(H,35,36)/b12-5+,27-23+.
What are the key properties of (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 487.48 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66793164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).