About 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid
2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid (PubChem CID 70249824) has the molecular formula C37H44N4O4
and a molecular weight of 608.78 g/mol. Its IUPAC name is 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid |
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| PubChem CID | 70249824 |
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| Molecular Formula | C37H44N4O4 |
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| Molecular Weight | 608.78 g/mol |
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| Exact Mass | 608.34 |
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| IUPAC Name | 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid |
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| SMILES | CCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3cccnc3)nc2-c2ccc(OCC(=O)O)cc2)cc1 |
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| InChI | InChI=1S/C37H44N4O4/c1-2-3-4-5-6-7-8-9-10-11-25-39-33(42)23-16-28-14-17-29(18-15-28)35-36(41-37(40-35)31-13-12-24-38-26-31)30-19-21-32(22-20-30)45-27-34(43)44/h12-24,26H,2-11,25,27H2,1H3,(H,39,42)(H,40,41)(H,43,44)/b23-16+ |
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| InChIKey | MVSIHBHYCQJGIJ-XQNSMLJCSA-N |
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| XLogP | 8.32 |
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| TPSA | 117.20 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.78 |
| LogP ≤ 5 | 8.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imidazole_A(19)', '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 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid (CID 70249824) is 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid is CCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3cccnc3)nc2-c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid?
The InChIKey is MVSIHBHYCQJGIJ-XQNSMLJCSA-N. The full InChI is InChI=1S/C37H44N4O4/c1-2-3-4-5-6-7-8-9-10-11-25-39-33(42)23-16-28-14-17-29(18-15-28)35-36(41-37(40-35)31-13-12-24-38-26-31)30-19-21-32(22-20-30)45-27-34(43)44/h12-24,26H,2-11,25,27H2,1H3,(H,39,42)(H,40,41)(H,43,44)/b23-16+.
What are the key properties of 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid?
2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid has a molecular weight of 608.78 g/mol, XLogP of 8.32, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 70249824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).