About but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one (PubChem CID 70440131) has the molecular formula C34H41NO6S
and a molecular weight of 591.77 g/mol. Its IUPAC name is but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one.
Molecular Properties
| Compound Name | but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one |
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| PubChem CID | 70440131 |
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| Molecular Formula | C34H41NO6S |
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| Molecular Weight | 591.77 g/mol |
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| Exact Mass | 591.27 |
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| IUPAC Name | but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one |
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| SMILES | CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3cccs3)CC2)cc1.O=C(O)C=CC(=O)O |
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| InChI | InChI=1S/C30H37NO2S.C4H4O4/c1-30(2,3)25-15-13-23(14-16-25)27(32)11-7-19-31-20-17-26(18-21-31)33-29(28-12-8-22-34-28)24-9-5-4-6-10-24;5-3(6)1-2-4(7)8/h4-6,8-10,12-16,22,26,29H,7,11,17-21H2,1-3H3;1-2H,(H,5,6)(H,7,8) |
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| InChIKey | KTDNWFCPLMJLEG-UHFFFAOYSA-N |
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| XLogP | 6.99 |
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| TPSA | 104.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.77 |
| LogP ≤ 5 | 6.99 |
| 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 but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one?
The IUPAC name of but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one (CID 70440131) is but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one.
What is the SMILES notation for but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one?
The canonical SMILES for but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one is CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3cccs3)CC2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one?
The InChIKey is KTDNWFCPLMJLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2S.C4H4O4/c1-30(2,3)25-15-13-23(14-16-25)27(32)11-7-19-31-20-17-26(18-21-31)33-29(28-12-8-22-34-28)24-9-5-4-6-10-24;5-3(6)1-2-4(7)8/h4-6,8-10,12-16,22,26,29H,7,11,17-21H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one?
but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one has a molecular weight of 591.77 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 70440131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).