About (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal (PubChem CID 87357967) has the molecular formula C42H41ClFN3O4
and a molecular weight of 706.26 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal.
Molecular Properties
| Compound Name | (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal |
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| PubChem CID | 87357967 |
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| Molecular Formula | C42H41ClFN3O4 |
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| Molecular Weight | 706.26 g/mol |
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| Exact Mass | 705.28 |
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| IUPAC Name | (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal |
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| SMILES | Cc1ccc(COc2ccc(Oc3c(C)cc(/C(=C\C=O)N4CCN(Cc5ccc(COCc6ccc(F)cc6)cc5)CC4)cc3Cl)nc2)cc1 |
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| InChI | InChI=1S/C42H41ClFN3O4/c1-30-3-5-35(6-4-30)29-50-38-15-16-41(45-25-38)51-42-31(2)23-36(24-39(42)43)40(17-22-48)47-20-18-46(19-21-47)26-32-7-9-33(10-8-32)27-49-28-34-11-13-37(44)14-12-34/h3-17,22-25H,18-21,26-29H2,1-2H3/b40-17+ |
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| InChIKey | HFFHCDIUZFKJTL-ZRUDIRFBSA-N |
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| XLogP | 8.94 |
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| TPSA | 64.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 706.26 |
| LogP ≤ 5 | 8.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?
The IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal (CID 87357967) is (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?
The canonical SMILES for (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal is Cc1ccc(COc2ccc(Oc3c(C)cc(/C(=C\C=O)N4CCN(Cc5ccc(COCc6ccc(F)cc6)cc5)CC4)cc3Cl)nc2)cc1.
What is the InChIKey of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?
The InChIKey is HFFHCDIUZFKJTL-ZRUDIRFBSA-N. The full InChI is InChI=1S/C42H41ClFN3O4/c1-30-3-5-35(6-4-30)29-50-38-15-16-41(45-25-38)51-42-31(2)23-36(24-39(42)43)40(17-22-48)47-20-18-46(19-21-47)26-32-7-9-33(10-8-32)27-49-28-34-11-13-37(44)14-12-34/h3-17,22-25H,18-21,26-29H2,1-2H3/b40-17+.
What are the key properties of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal has a molecular weight of 706.26 g/mol, XLogP of 8.94, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal is sourced from PubChem (CID 87357967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).