About acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne
acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne (PubChem CID 142174372) has the molecular formula C26H36FNO4
and a molecular weight of 445.58 g/mol. Its IUPAC name is acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne.
Molecular Properties
| Compound Name | acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne |
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| PubChem CID | 142174372 |
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| Molecular Formula | C26H36FNO4 |
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| Molecular Weight | 445.58 g/mol |
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| Exact Mass | 445.26 |
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| IUPAC Name | acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne |
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| SMILES | C#C.C#CC.C/C=C\C.C=CC.O=C(CCC[C@H](O)c1ccc(F)cc1)N1CCOC1=O |
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| InChI | InChI=1S/C14H16FNO4.C4H8.C3H6.C3H4.C2H2/c15-11-6-4-10(5-7-11)12(17)2-1-3-13(18)16-8-9-20-14(16)19;1-3-4-2;2*1-3-2;1-2/h4-7,12,17H,1-3,8-9H2;3-4H,1-2H3;3H,1H2,2H3;1H,2H3;1-2H/b;4-3-;;;/t12-;;;;/m0..../s1 |
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| InChIKey | MJUBGXCNEVSXSE-DRRJJYMHSA-N |
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| XLogP | 5.67 |
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| TPSA | 66.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 445.58 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne?
The IUPAC name of acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne (CID 142174372) is acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne.
What is the SMILES notation for acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne?
The canonical SMILES for acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne is C#C.C#CC.C/C=C\C.C=CC.O=C(CCC[C@H](O)c1ccc(F)cc1)N1CCOC1=O.
What is the InChIKey of acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne?
The InChIKey is MJUBGXCNEVSXSE-DRRJJYMHSA-N. The full InChI is InChI=1S/C14H16FNO4.C4H8.C3H6.C3H4.C2H2/c15-11-6-4-10(5-7-11)12(17)2-1-3-13(18)16-8-9-20-14(16)19;1-3-4-2;2*1-3-2;1-2/h4-7,12,17H,1-3,8-9H2;3-4H,1-2H3;3H,1H2,2H3;1H,2H3;1-2H/b;4-3-;;;/t12-;;;;/m0..../s1.
What are the key properties of acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne?
acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne has a molecular weight of 445.58 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-but-2-ene;3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-1,3-oxazolidin-2-one;prop-1-ene;prop-1-yne is sourced from PubChem (CID 142174372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).