About (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one
(E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 58692997) has the molecular formula C41H29NO2
and a molecular weight of 567.69 g/mol. Its IUPAC name is (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one |
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| PubChem CID | 58692997 |
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| Molecular Formula | C41H29NO2 |
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| Molecular Weight | 567.69 g/mol |
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| Exact Mass | 567.22 |
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| IUPAC Name | (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one |
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| SMILES | O=C(/C=C/c1cccc(-c2cc(-c3ccccc3)cc(-c3cccc(/C=C/C(=O)c4ccccc4)c3)n2)c1)c1ccccc1 |
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| InChI | InChI=1S/C41H29NO2/c43-40(33-16-6-2-7-17-33)24-22-30-12-10-20-35(26-30)38-28-37(32-14-4-1-5-15-32)29-39(42-38)36-21-11-13-31(27-36)23-25-41(44)34-18-8-3-9-19-34/h1-29H/b24-22+,25-23+ |
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| InChIKey | FVQZBTHNUWLIJT-BQASJOSNSA-N |
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| XLogP | 9.87 |
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| TPSA | 47.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.69 |
| LogP ≤ 5 | 9.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one (CID 58692997) is (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1cccc(-c2cc(-c3ccccc3)cc(-c3cccc(/C=C/C(=O)c4ccccc4)c3)n2)c1)c1ccccc1.
What is the InChIKey of (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is FVQZBTHNUWLIJT-BQASJOSNSA-N. The full InChI is InChI=1S/C41H29NO2/c43-40(33-16-6-2-7-17-33)24-22-30-12-10-20-35(26-30)38-28-37(32-14-4-1-5-15-32)29-39(42-38)36-21-11-13-31(27-36)23-25-41(44)34-18-8-3-9-19-34/h1-29H/b24-22+,25-23+.
What are the key properties of (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 567.69 g/mol, XLogP of 9.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 58692997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).