About [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
[3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 123770699) has the molecular formula C30H25FO4
and a molecular weight of 468.52 g/mol. Its IUPAC name is [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate |
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| PubChem CID | 123770699 |
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| Molecular Formula | C30H25FO4 |
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| Molecular Weight | 468.52 g/mol |
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| Exact Mass | 468.17 |
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| IUPAC Name | [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)Oc1cccc(C=Cc2ccc(C=Cc3ccccc3OC(=O)C(=C)C)cc2F)c1 |
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| InChI | InChI=1S/C30H25FO4/c1-20(2)29(32)34-26-10-7-8-22(18-26)12-15-24-16-13-23(19-27(24)31)14-17-25-9-5-6-11-28(25)35-30(33)21(3)4/h5-19H,1,3H2,2,4H3 |
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| InChIKey | BNKHFJIFBFHWMO-UHFFFAOYSA-N |
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| XLogP | 7.13 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 468.52 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 0 |
| 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 [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (CID 123770699) is [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(C=Cc2ccc(C=Cc3ccccc3OC(=O)C(=C)C)cc2F)c1.
What is the InChIKey of [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is BNKHFJIFBFHWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FO4/c1-20(2)29(32)34-26-10-7-8-22(18-26)12-15-24-16-13-23(19-27(24)31)14-17-25-9-5-6-11-28(25)35-30(33)21(3)4/h5-19H,1,3H2,2,4H3.
What are the key properties of [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
[3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 468.52 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123770699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).