About [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate
[4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate (PubChem CID 155809334) has the molecular formula C37H39NO5
and a molecular weight of 577.72 g/mol. Its IUPAC name is [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate.
Molecular Properties
| Compound Name | [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate |
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| PubChem CID | 155809334 |
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| Molecular Formula | C37H39NO5 |
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| Molecular Weight | 577.72 g/mol |
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| Exact Mass | 577.28 |
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| IUPAC Name | [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate |
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| SMILES | COc1ccc(C/C(C)=C(\c2ccc(OCCN3CCOCC3)cc2)c2ccc(OC(=O)Cc3ccccc3)cc2)cc1 |
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| InChI | InChI=1S/C37H39NO5/c1-28(26-30-8-14-33(40-2)15-9-30)37(31-10-16-34(17-11-31)42-25-22-38-20-23-41-24-21-38)32-12-18-35(19-13-32)43-36(39)27-29-6-4-3-5-7-29/h3-19H,20-27H2,1-2H3/b37-28+ |
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| InChIKey | BSFWPRAHSKXEJN-PNFNHJRFSA-N |
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| XLogP | 6.62 |
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| TPSA | 57.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.72 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate?
The IUPAC name of [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate (CID 155809334) is [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate.
What is the SMILES notation for [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate?
The canonical SMILES for [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate is COc1ccc(C/C(C)=C(\c2ccc(OCCN3CCOCC3)cc2)c2ccc(OC(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate?
The InChIKey is BSFWPRAHSKXEJN-PNFNHJRFSA-N. The full InChI is InChI=1S/C37H39NO5/c1-28(26-30-8-14-33(40-2)15-9-30)37(31-10-16-34(17-11-31)42-25-22-38-20-23-41-24-21-38)32-12-18-35(19-13-32)43-36(39)27-29-6-4-3-5-7-29/h3-19H,20-27H2,1-2H3/b37-28+.
What are the key properties of [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate?
[4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate has a molecular weight of 577.72 g/mol, XLogP of 6.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-methoxyphenyl)-2-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] 2-phenylacetate is sourced from PubChem (CID 155809334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).