About (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71747164) has the molecular formula C28H23FN2O3
and a molecular weight of 454.50 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 71747164 |
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| Molecular Formula | C28H23FN2O3 |
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| Molecular Weight | 454.50 g/mol |
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| Exact Mass | 454.17 |
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| IUPAC Name | (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid |
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| SMILES | COc1cccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CC2)c1 |
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| InChI | InChI=1S/C28H23FN2O3/c1-34-22-4-2-3-20(15-22)26(19-10-11-19)27(18-8-5-17(6-9-18)7-14-25(32)33)21-12-13-24-23(16-21)28(29)31-30-24/h2-9,12-16,19H,10-11H2,1H3,(H,30,31)(H,32,33)/b14-7+,27-26+ |
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| InChIKey | TXBRVBDMBAWJLM-FUGMXNRTSA-N |
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| XLogP | 6.18 |
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| TPSA | 75.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 454.50 |
| LogP ≤ 5 | 6.18 |
| 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-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid (CID 71747164) is (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid is COc1cccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CC2)c1.
What is the InChIKey of (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is TXBRVBDMBAWJLM-FUGMXNRTSA-N. The full InChI is InChI=1S/C28H23FN2O3/c1-34-22-4-2-3-20(15-22)26(19-10-11-19)27(18-8-5-17(6-9-18)7-14-25(32)33)21-12-13-24-23(16-21)28(29)31-30-24/h2-9,12-16,19H,10-11H2,1H3,(H,30,31)(H,32,33)/b14-7+,27-26+.
What are the key properties of (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 454.50 g/mol, XLogP of 6.18, 7 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-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(3-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71747164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).