About (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one
(E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one (PubChem CID 67622924) has the molecular formula C27H31FN2O7
and a molecular weight of 514.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one |
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| PubChem CID | 67622924 |
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| Molecular Formula | C27H31FN2O7 |
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| Molecular Weight | 514.55 g/mol |
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| Exact Mass | 514.21 |
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| IUPAC Name | (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one |
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| SMILES | O=C(O)/C=C/C(=O)O.O=C1OC(Cc2ccc(F)cc2)CN1C(CCN1CCOCC1)c1ccccc1 |
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| InChI | InChI=1S/C23H27FN2O3.C4H4O4/c24-20-8-6-18(7-9-20)16-21-17-26(23(27)29-21)22(19-4-2-1-3-5-19)10-11-25-12-14-28-15-13-25;5-3(6)1-2-4(7)8/h1-9,21-22H,10-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | UZGVDCQGQBMWPU-WLHGVMLRSA-N |
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| XLogP | 3.36 |
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| TPSA | 116.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.55 |
| LogP ≤ 5 | 3.36 |
| 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 (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?
The IUPAC name of (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one (CID 67622924) is (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one is O=C(O)/C=C/C(=O)O.O=C1OC(Cc2ccc(F)cc2)CN1C(CCN1CCOCC1)c1ccccc1.
What is the InChIKey of (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?
The InChIKey is UZGVDCQGQBMWPU-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H27FN2O3.C4H4O4/c24-20-8-6-18(7-9-20)16-21-17-26(23(27)29-21)22(19-4-2-1-3-5-19)10-11-25-12-14-28-15-13-25;5-3(6)1-2-4(7)8/h1-9,21-22H,10-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?
(E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one has a molecular weight of 514.55 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 67622924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).