About (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one (PubChem CID 164620856) has the molecular formula C30H36N2O4
and a molecular weight of 488.63 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one |
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| PubChem CID | 164620856 |
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| Molecular Formula | C30H36N2O4 |
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| Molecular Weight | 488.63 g/mol |
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| Exact Mass | 488.27 |
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| IUPAC Name | (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one |
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| SMILES | CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC |
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| InChI | InChI=1S/C30H36N2O4/c1-5-32(22-24-9-6-7-10-30(24)35-4)19-8-20-36-26-16-17-27(29(34)21-26)28(33)18-13-23-11-14-25(15-12-23)31(2)3/h6-7,9-18,21,34H,5,8,19-20,22H2,1-4H3/b18-13+ |
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| InChIKey | SYVZGOFSSNTPEM-QGOAFFKASA-N |
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| XLogP | 5.65 |
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| TPSA | 62.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.63 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one (CID 164620856) is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one is CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The InChIKey is SYVZGOFSSNTPEM-QGOAFFKASA-N. The full InChI is InChI=1S/C30H36N2O4/c1-5-32(22-24-9-6-7-10-30(24)35-4)19-8-20-36-26-16-17-27(29(34)21-26)28(33)18-13-23-11-14-25(15-12-23)31(2)3/h6-7,9-18,21,34H,5,8,19-20,22H2,1-4H3/b18-13+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one has a molecular weight of 488.63 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 164620856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).