About (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 67326837) has the molecular formula C41H39ClFN3O4
and a molecular weight of 692.23 g/mol. Its IUPAC name is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 67326837 |
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| Molecular Formula | C41H39ClFN3O4 |
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| Molecular Weight | 692.23 g/mol |
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| Exact Mass | 691.26 |
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| IUPAC Name | (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | Cc1cc(Oc2ccc(OCc3ccccc3Cl)cn2)ccc1/C=C/C(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1 |
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| InChI | InChI=1S/C41H39ClFN3O4/c1-30-26-37(50-40-18-17-38(27-44-40)49-29-34-4-2-3-5-39(34)42)14-10-33(30)11-19-41(47)46-23-21-45(22-24-46)28-32-8-6-31(7-9-32)20-25-48-36-15-12-35(43)13-16-36/h2-19,26-27H,20-25,28-29H2,1H3/b19-11+ |
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| InChIKey | PKQOFLUHKDXIGP-YBFXNURJSA-N |
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| XLogP | 8.53 |
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| TPSA | 64.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 692.23 |
| LogP ≤ 5 | 8.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 67326837) is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(Oc2ccc(OCc3ccccc3Cl)cn2)ccc1/C=C/C(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PKQOFLUHKDXIGP-YBFXNURJSA-N. The full InChI is InChI=1S/C41H39ClFN3O4/c1-30-26-37(50-40-18-17-38(27-44-40)49-29-34-4-2-3-5-39(34)42)14-10-33(30)11-19-41(47)46-23-21-45(22-24-46)28-32-8-6-31(7-9-32)20-25-48-36-15-12-35(43)13-16-36/h2-19,26-27H,20-25,28-29H2,1H3/b19-11+.
What are the key properties of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 692.23 g/mol, XLogP of 8.53, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-2-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 67326837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).