About 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid
2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid (PubChem CID 57160941) has the molecular formula C27H35NO9
and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid.
Molecular Properties
| Compound Name | 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid |
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| PubChem CID | 57160941 |
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| Molecular Formula | C27H35NO9 |
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| Molecular Weight | 517.58 g/mol |
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| Exact Mass | 517.23 |
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| IUPAC Name | 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid |
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| SMILES | COc1ccc(CN2CCCC2)cc1OCC#CC1(OC(=O)CC(O)(CC(=O)O)C(=O)O)CCCCC1 |
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| InChI | InChI=1S/C27H35NO9/c1-35-21-9-8-20(19-28-13-5-6-14-28)16-22(21)36-15-7-12-26(10-3-2-4-11-26)37-24(31)18-27(34,25(32)33)17-23(29)30/h8-9,16,34H,2-6,10-11,13-15,17-19H2,1H3,(H,29,30)(H,32,33) |
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| InChIKey | SYKSLICOWOSZQO-UHFFFAOYSA-N |
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| XLogP | 2.60 |
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| TPSA | 142.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 517.58 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid (CID 57160941) is 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid is COc1ccc(CN2CCCC2)cc1OCC#CC1(OC(=O)CC(O)(CC(=O)O)C(=O)O)CCCCC1.
What is the InChIKey of 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid?
The InChIKey is SYKSLICOWOSZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO9/c1-35-21-9-8-20(19-28-13-5-6-14-28)16-22(21)36-15-7-12-26(10-3-2-4-11-26)37-24(31)18-27(34,25(32)33)17-23(29)30/h8-9,16,34H,2-6,10-11,13-15,17-19H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid has a molecular weight of 517.58 g/mol, XLogP of 2.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-[1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexyl]oxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 57160941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).