About [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (PubChem CID 2100522) has the molecular formula C28H26ClFO3
and a molecular weight of 464.96 g/mol. Its IUPAC name is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.
Molecular Properties
| Compound Name | [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate |
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| PubChem CID | 2100522 |
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| Molecular Formula | C28H26ClFO3 |
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| Molecular Weight | 464.96 g/mol |
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| Exact Mass | 464.16 |
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| IUPAC Name | [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate |
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| SMILES | C[C@H](OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C28H26ClFO3/c1-18(26(31)21-7-11-22(12-8-21)28(2,3)4)33-27(32)25(20-9-15-24(30)16-10-20)17-19-5-13-23(29)14-6-19/h5-18H,1-4H3/b25-17+/t18-/m0/s1 |
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| InChIKey | FERHZOKQUUUQMJ-WLXKGNRNSA-N |
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| XLogP | 7.13 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 464.96 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 0 |
| 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 [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate (CID 2100522) is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
The InChIKey is FERHZOKQUUUQMJ-WLXKGNRNSA-N. The full InChI is InChI=1S/C28H26ClFO3/c1-18(26(31)21-7-11-22(12-8-21)28(2,3)4)33-27(32)25(20-9-15-24(30)16-10-20)17-19-5-13-23(29)14-6-19/h5-18H,1-4H3/b25-17+/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate?
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate has a molecular weight of 464.96 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2100522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).