About (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
(Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 70523764) has the molecular formula C27H29ClFN3O6
and a molecular weight of 546.00 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one |
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| PubChem CID | 70523764 |
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| Molecular Formula | C27H29ClFN3O6 |
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| Molecular Weight | 546.00 g/mol |
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| Exact Mass | 545.17 |
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| IUPAC Name | (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one |
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| SMILES | O=C(O)/C=C\C(=O)O.O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2COC(c3ccc(F)cc3)C2)CC1 |
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| InChI | InChI=1S/C23H25ClFN3O2.C4H4O4/c24-17-3-6-21-20(12-17)26-23(29)28(21)19-7-9-27(10-8-19)13-15-11-22(30-14-15)16-1-4-18(25)5-2-16;5-3(6)1-2-4(7)8/h1-6,12,15,19,22H,7-11,13-14H2,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | JTCMRSIKVRPYPO-BTJKTKAUSA-N |
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| XLogP | 4.25 |
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| TPSA | 124.86 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.00 |
| LogP ≤ 5 | 4.25 |
| H-Bond Donors ≤ 5 | 3 |
| 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 (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 70523764) is (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(O)/C=C\C(=O)O.O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2COC(c3ccc(F)cc3)C2)CC1.
What is the InChIKey of (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is JTCMRSIKVRPYPO-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H25ClFN3O2.C4H4O4/c24-17-3-6-21-20(12-17)26-23(29)28(21)19-7-9-27(10-8-19)13-15-11-22(30-14-15)16-1-4-18(25)5-2-16;5-3(6)1-2-4(7)8/h1-6,12,15,19,22H,7-11,13-14H2,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
(Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 546.00 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 70523764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).