About (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71745166) has the molecular formula C30H28FN3O3
and a molecular weight of 497.57 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 71745166 |
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| Molecular Formula | C30H28FN3O3 |
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| Molecular Weight | 497.57 g/mol |
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| Exact Mass | 497.21 |
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| IUPAC Name | (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid |
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| SMILES | CCOc1cc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)cn1 |
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| InChI | InChI=1S/C30H28FN3O3/c1-3-37-26-15-18(2)24(17-32-26)29(20-5-4-6-20)28(21-10-7-19(8-11-21)9-14-27(35)36)22-12-13-25-23(16-22)30(31)34-33-25/h7-17,20H,3-6H2,1-2H3,(H,33,34)(H,35,36)/b14-9+,29-28+ |
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| InChIKey | DAZBUMOWBKWVJL-VIQSHCPDSA-N |
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| XLogP | 6.66 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.57 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 2 |
| 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)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (CID 71745166) is (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is CCOc1cc(C)c(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)cn1.
What is the InChIKey of (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is DAZBUMOWBKWVJL-VIQSHCPDSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-3-37-26-15-18(2)24(17-32-26)29(20-5-4-6-20)28(21-10-7-19(8-11-21)9-14-27(35)36)22-12-13-25-23(16-22)30(31)34-33-25/h7-17,20H,3-6H2,1-2H3,(H,33,34)(H,35,36)/b14-9+,29-28+.
What are the key properties of (E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 497.57 g/mol, XLogP of 6.66, 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)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71745166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).