About 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate
2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate (PubChem CID 175123215) has the molecular formula C27H32O6
and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate.
Molecular Properties
| Compound Name | 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate |
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| PubChem CID | 175123215 |
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| Molecular Formula | C27H32O6 |
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| Molecular Weight | 452.55 g/mol |
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| Exact Mass | 452.22 |
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| IUPAC Name | 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate |
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| SMILES | CC(=Cc1ccc(C(C)(C)c2ccc(C=C(C)C(=O)OCCO)cc2)cc1)C(=O)OCCO |
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| InChI | InChI=1S/C27H32O6/c1-19(25(30)32-15-13-28)17-21-5-9-23(10-6-21)27(3,4)24-11-7-22(8-12-24)18-20(2)26(31)33-16-14-29/h5-12,17-18,28-29H,13-16H2,1-4H3 |
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| InChIKey | OAHAYFOFOJOORI-UHFFFAOYSA-N |
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| XLogP | 3.89 |
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| TPSA | 93.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 452.55 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate?
The IUPAC name of 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate (CID 175123215) is 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate is CC(=Cc1ccc(C(C)(C)c2ccc(C=C(C)C(=O)OCCO)cc2)cc1)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate?
The InChIKey is OAHAYFOFOJOORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-19(25(30)32-15-13-28)17-21-5-9-23(10-6-21)27(3,4)24-11-7-22(8-12-24)18-20(2)26(31)33-16-14-29/h5-12,17-18,28-29H,13-16H2,1-4H3.
What are the key properties of 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate?
2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate has a molecular weight of 452.55 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 175123215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).