About (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-methoxyphenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
(Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-methoxyphenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 70524881) has the molecular formula C28H32ClN3O7
and a molecular weight of 558.03 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-methoxyphenyl)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-methoxyphenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one |
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| PubChem CID | 70524881 |
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| Molecular Formula | C28H32ClN3O7 |
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| Molecular Weight | 558.03 g/mol |
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| Exact Mass | 557.19 |
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| IUPAC Name | (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-methoxyphenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one |
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| SMILES | COc1ccc(C2CC(CN3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)CO2)cc1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C24H28ClN3O3.C4H4O4/c1-30-20-5-2-17(3-6-20)23-12-16(15-31-23)14-27-10-8-19(9-11-27)28-22-7-4-18(25)13-21(22)26-24(28)29;5-3(6)1-2-4(7)8/h2-7,13,16,19,23H,8-12,14-15H2,1H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | GXMUYARJJUTALH-BTJKTKAUSA-N |
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| XLogP | 4.12 |
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| TPSA | 134.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.03 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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-methoxyphenyl)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-methoxyphenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 70524881) is (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(C2CC(CN3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)CO2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-methoxyphenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is GXMUYARJJUTALH-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H28ClN3O3.C4H4O4/c1-30-20-5-2-17(3-6-20)23-12-16(15-31-23)14-27-10-8-19(9-11-27)28-22-7-4-18(25)13-21(22)26-24(28)29;5-3(6)1-2-4(7)8/h2-7,13,16,19,23H,8-12,14-15H2,1H3,(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-methoxyphenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
(Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-methoxyphenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 558.03 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-chloro-3-[1-[[5-(4-methoxyphenyl)oxolan-3-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 70524881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).