About (E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71747517) has the molecular formula C29H21F2N3O2
and a molecular weight of 481.50 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 71747517 |
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| Molecular Formula | C29H21F2N3O2 |
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| Molecular Weight | 481.50 g/mol |
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| Exact Mass | 481.16 |
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| IUPAC Name | (E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid |
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| SMILES | N#Cc1cc(F)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)C1CCC1 |
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| InChI | InChI=1S/C29H21F2N3O2/c30-22-10-11-23(21(14-22)16-32)28(18-2-1-3-18)27(19-7-4-17(5-8-19)6-13-26(35)36)20-9-12-25-24(15-20)29(31)34-33-25/h4-15,18H,1-3H2,(H,33,34)(H,35,36)/b13-6+,28-27+ |
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| InChIKey | DUBICIBQUKUGQZ-GWYNGDBJSA-N |
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| XLogP | 6.57 |
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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 | 481.50 |
| LogP ≤ 5 | 6.57 |
| 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-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (CID 71747517) is (E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is N#Cc1cc(F)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)C1CCC1.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is DUBICIBQUKUGQZ-GWYNGDBJSA-N. The full InChI is InChI=1S/C29H21F2N3O2/c30-22-10-11-23(21(14-22)16-32)28(18-2-1-3-18)27(19-7-4-17(5-8-19)6-13-26(35)36)20-9-12-25-24(15-20)29(31)34-33-25/h4-15,18H,1-3H2,(H,33,34)(H,35,36)/b13-6+,28-27+.
What are the key properties of (E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 481.50 g/mol, XLogP of 6.57, 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-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71747517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).