About (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 89123364) has the molecular formula C40H36Cl2FN3O4
and a molecular weight of 712.65 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 89123364 |
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| Molecular Formula | C40H36Cl2FN3O4 |
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| Molecular Weight | 712.65 g/mol |
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| Exact Mass | 711.21 |
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| IUPAC Name | (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | O=C(/C=C/c1ccc(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)c1)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1 |
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| InChI | InChI=1S/C40H36Cl2FN3O4/c41-36-4-2-1-3-32(36)28-49-35-15-17-39(44-26-35)50-38-16-9-30(25-37(38)42)10-18-40(47)46-22-20-45(21-23-46)27-31-7-5-29(6-8-31)19-24-48-34-13-11-33(43)12-14-34/h1-18,25-26H,19-24,27-28H2/b18-10+ |
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| InChIKey | LDNBLYWVUSOXSK-VCHYOVAHSA-N |
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| XLogP | 8.88 |
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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 | 712.65 |
| LogP ≤ 5 | 8.88 |
| 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-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-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-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 89123364) is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-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-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Oc2ccc(OCc3ccccc3Cl)cn2)c(Cl)c1)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LDNBLYWVUSOXSK-VCHYOVAHSA-N. The full InChI is InChI=1S/C40H36Cl2FN3O4/c41-36-4-2-1-3-32(36)28-49-35-15-17-39(44-26-35)50-38-16-9-30(25-37(38)42)10-18-40(47)46-22-20-45(21-23-46)27-31-7-5-29(6-8-31)19-24-48-34-13-11-33(43)12-14-34/h1-18,25-26H,19-24,27-28H2/b18-10+.
What are the key properties of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 712.65 g/mol, XLogP of 8.88, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89123364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).