About [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate
[2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate (PubChem CID 118007066) has the molecular formula C30H27FN2O3
and a molecular weight of 482.56 g/mol. Its IUPAC name is [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate.
Molecular Properties
| Compound Name | [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate |
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| PubChem CID | 118007066 |
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| Molecular Formula | C30H27FN2O3 |
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| Molecular Weight | 482.56 g/mol |
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| Exact Mass | 482.20 |
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| IUPAC Name | [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate |
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| SMILES | C=CC(=O)Oc1ccccc1/C(=C(\c1ccc(CO)cc1C)C1CCC1)c1ccc2n[nH]c(F)c2c1 |
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| InChI | InChI=1S/C30H27FN2O3/c1-3-27(35)36-26-10-5-4-9-23(26)29(21-12-14-25-24(16-21)30(31)33-32-25)28(20-7-6-8-20)22-13-11-19(17-34)15-18(22)2/h3-5,9-16,20,34H,1,6-8,17H2,2H3,(H,32,33)/b29-28- |
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| InChIKey | JXOBENRBZRANNN-ZIADKAODSA-N |
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| XLogP | 6.35 |
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| TPSA | 75.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 482.56 |
| LogP ≤ 5 | 6.35 |
| 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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate (CID 118007066) is [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(\c1ccc(CO)cc1C)C1CCC1)c1ccc2n[nH]c(F)c2c1.
What is the InChIKey of [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate?
The InChIKey is JXOBENRBZRANNN-ZIADKAODSA-N. The full InChI is InChI=1S/C30H27FN2O3/c1-3-27(35)36-26-10-5-4-9-23(26)29(21-12-14-25-24(16-21)30(31)33-32-25)28(20-7-6-8-20)22-13-11-19(17-34)15-18(22)2/h3-5,9-16,20,34H,1,6-8,17H2,2H3,(H,32,33)/b29-28-.
What are the key properties of [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate?
[2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate has a molecular weight of 482.56 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-[4-(hydroxymethyl)-2-methylphenyl]ethenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 118007066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).