About (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66806644) has the molecular formula C31H24FN3O3
and a molecular weight of 505.55 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 66806644 |
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| Molecular Formula | C31H24FN3O3 |
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| Molecular Weight | 505.55 g/mol |
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| Exact Mass | 505.18 |
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| IUPAC Name | (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)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]ncc2c1F)c1cccc(Oc2ccccn2)c1 |
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| InChI | InChI=1S/C31H24FN3O3/c1-2-24(22-6-5-7-23(18-22)38-28-8-3-4-17-33-28)30(21-12-9-20(10-13-21)11-16-29(36)37)25-14-15-27-26(31(25)32)19-34-35-27/h3-19H,2H2,1H3,(H,34,35)(H,36,37)/b16-11+,30-24+ |
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| InChIKey | AKODMOZAZPMNHY-YSPBRDIKSA-N |
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| XLogP | 7.36 |
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| TPSA | 88.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.55 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66806644) is (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1cccc(Oc2ccccn2)c1.
What is the InChIKey of (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is AKODMOZAZPMNHY-YSPBRDIKSA-N. The full InChI is InChI=1S/C31H24FN3O3/c1-2-24(22-6-5-7-23(18-22)38-28-8-3-4-17-33-28)30(21-12-9-20(10-13-21)11-16-29(36)37)25-14-15-27-26(31(25)32)19-34-35-27/h3-19H,2H2,1H3,(H,34,35)(H,36,37)/b16-11+,30-24+.
What are the key properties of (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 505.55 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66806644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).