About (E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 102135410) has the molecular formula C32H24O2
and a molecular weight of 440.54 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one |
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| PubChem CID | 102135410 |
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| Molecular Formula | C32H24O2 |
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| Molecular Weight | 440.54 g/mol |
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| Exact Mass | 440.18 |
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| IUPAC Name | (E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one |
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| SMILES | O=C(/C=C/c1ccc(/C=C/c2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1)c1ccccc1 |
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| InChI | InChI=1S/C32H24O2/c33-31(29-7-3-1-4-8-29)23-21-27-17-13-25(14-18-27)11-12-26-15-19-28(20-16-26)22-24-32(34)30-9-5-2-6-10-30/h1-24H/b12-11+,23-21+,24-22+ |
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| InChIKey | XWEDDHGNXIEPJV-UJSKOZQMSA-N |
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| XLogP | 7.65 |
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| TPSA | 34.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 440.54 |
| LogP ≤ 5 | 7.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one (CID 102135410) is (E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc(/C=C/c2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is XWEDDHGNXIEPJV-UJSKOZQMSA-N. The full InChI is InChI=1S/C32H24O2/c33-31(29-7-3-1-4-8-29)23-21-27-17-13-25(14-18-27)11-12-26-15-19-28(20-16-26)22-24-32(34)30-9-5-2-6-10-30/h1-24H/b12-11+,23-21+,24-22+.
What are the key properties of (E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 440.54 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 102135410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).