About [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate
[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate (PubChem CID 155817298) has the molecular formula C35H41NO5
and a molecular weight of 555.72 g/mol. Its IUPAC name is [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate.
Molecular Properties
| Compound Name | [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate |
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| PubChem CID | 155817298 |
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| Molecular Formula | C35H41NO5 |
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| Molecular Weight | 555.72 g/mol |
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| Exact Mass | 555.30 |
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| IUPAC Name | [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate |
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| SMILES | COc1ccc(/C(C)=C(\c2ccc(OCCN3CCOCC3)cc2)c2ccc(OC(=O)C3CCCCC3)cc2)cc1 |
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| InChI | InChI=1S/C35H41NO5/c1-26(27-8-14-31(38-2)15-9-27)34(28-10-16-32(17-11-28)40-25-22-36-20-23-39-24-21-36)29-12-18-33(19-13-29)41-35(37)30-6-4-3-5-7-30/h8-19,30H,3-7,20-25H2,1-2H3/b34-26+ |
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| InChIKey | GDTLATASTSHAAG-JJNGWGCYSA-N |
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| XLogP | 6.87 |
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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 | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.72 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate (CID 155817298) is [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate is COc1ccc(/C(C)=C(\c2ccc(OCCN3CCOCC3)cc2)c2ccc(OC(=O)C3CCCCC3)cc2)cc1.
What is the InChIKey of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate?
The InChIKey is GDTLATASTSHAAG-JJNGWGCYSA-N. The full InChI is InChI=1S/C35H41NO5/c1-26(27-8-14-31(38-2)15-9-27)34(28-10-16-32(17-11-28)40-25-22-36-20-23-39-24-21-36)29-12-18-33(19-13-29)41-35(37)30-6-4-3-5-7-30/h8-19,30H,3-7,20-25H2,1-2H3/b34-26+.
What are the key properties of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate?
[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate has a molecular weight of 555.72 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-enyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 155817298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).