About (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
(E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71747335) has the molecular formula C29H21ClFN3O2
and a molecular weight of 497.96 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-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-chloro-4-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 71747335 |
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| Molecular Formula | C29H21ClFN3O2 |
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| Molecular Weight | 497.96 g/mol |
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| Exact Mass | 497.13 |
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| IUPAC Name | (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid |
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| SMILES | N#Cc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(Cl)c1 |
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| InChI | InChI=1S/C29H21ClFN3O2/c30-24-14-18(16-32)6-11-22(24)28(19-2-1-3-19)27(20-8-4-17(5-9-20)7-13-26(35)36)21-10-12-25-23(15-21)29(31)34-33-25/h4-15,19H,1-3H2,(H,33,34)(H,35,36)/b13-7+,28-27+ |
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| InChIKey | LRNBRZVTWPKJNV-QLZJZIBYSA-N |
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| XLogP | 7.08 |
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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 | 497.96 |
| LogP ≤ 5 | 7.08 |
| 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-chloro-4-cyanophenyl)-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-chloro-4-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid (CID 71747335) is (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-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-chloro-4-cyanophenyl)-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-chloro-4-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is N#Cc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CCC2)c(Cl)c1.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is LRNBRZVTWPKJNV-QLZJZIBYSA-N. The full InChI is InChI=1S/C29H21ClFN3O2/c30-24-14-18(16-32)6-11-22(24)28(19-2-1-3-19)27(20-8-4-17(5-9-20)7-13-26(35)36)21-10-12-25-23(15-21)29(31)34-33-25/h4-15,19H,1-3H2,(H,33,34)(H,35,36)/b13-7+,28-27+.
What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 497.96 g/mol, XLogP of 7.08, 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-chloro-4-cyanophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71747335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).