About 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone
1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone (PubChem CID 170792460) has the molecular formula C26H27N3O4
and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone |
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| PubChem CID | 170792460 |
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| Molecular Formula | C26H27N3O4 |
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| Molecular Weight | 445.52 g/mol |
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| Exact Mass | 445.20 |
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| IUPAC Name | 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone |
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| SMILES | CC(=O)N1CC(Oc2ccc(-c3ccc(C#C[C@@H](CO)n4ccnc4[C@H](C)O)cc3)cc2)C1 |
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| InChI | InChI=1S/C26H27N3O4/c1-18(31)26-27-13-14-29(26)23(17-30)10-5-20-3-6-21(7-4-20)22-8-11-24(12-9-22)33-25-15-28(16-25)19(2)32/h3-4,6-9,11-14,18,23,25,30-31H,15-17H2,1-2H3/t18-,23-/m0/s1 |
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| InChIKey | UUEUOHTXBINZRR-MBSDFSHPSA-N |
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| XLogP | 2.80 |
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| TPSA | 87.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 445.52 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone (CID 170792460) is 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone is CC(=O)N1CC(Oc2ccc(-c3ccc(C#C[C@@H](CO)n4ccnc4[C@H](C)O)cc3)cc2)C1.
What is the InChIKey of 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone?
The InChIKey is UUEUOHTXBINZRR-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18(31)26-27-13-14-29(26)23(17-30)10-5-20-3-6-21(7-4-20)22-8-11-24(12-9-22)33-25-15-28(16-25)19(2)32/h3-4,6-9,11-14,18,23,25,30-31H,15-17H2,1-2H3/t18-,23-/m0/s1.
What are the key properties of 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone?
1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone has a molecular weight of 445.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone is sourced from PubChem (CID 170792460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).