About tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate
tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate (PubChem CID 139745448) has the molecular formula C43H45NO9S
and a molecular weight of 751.90 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate |
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| PubChem CID | 139745448 |
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| Molecular Formula | C43H45NO9S |
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| Molecular Weight | 751.90 g/mol |
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| Exact Mass | 751.28 |
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| IUPAC Name | tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate |
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| SMILES | Cc1ccc(S(=O)(=O)Oc2ccc(-c3cccc(OCC(=O)OC(C)(C)C)c3)c(-c3cccc(OCC(=O)OC(C)(C)C)c3)c2-c2ccccn2)c(C)c1 |
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| InChI | InChI=1S/C43H45NO9S/c1-28-18-21-37(29(2)23-28)54(47,48)53-36-20-19-34(30-13-11-15-32(24-30)49-26-38(45)51-42(3,4)5)40(41(36)35-17-9-10-22-44-35)31-14-12-16-33(25-31)50-27-39(46)52-43(6,7)8/h9-25H,26-27H2,1-8H3 |
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| InChIKey | SKIFJBBUJTYNFK-UHFFFAOYSA-N |
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| XLogP | 8.91 |
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| TPSA | 127.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 751.90 |
| LogP ≤ 5 | 8.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Analyze tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate (CID 139745448) is tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate is Cc1ccc(S(=O)(=O)Oc2ccc(-c3cccc(OCC(=O)OC(C)(C)C)c3)c(-c3cccc(OCC(=O)OC(C)(C)C)c3)c2-c2ccccn2)c(C)c1.
What is the InChIKey of tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate?
The InChIKey is SKIFJBBUJTYNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45NO9S/c1-28-18-21-37(29(2)23-28)54(47,48)53-36-20-19-34(30-13-11-15-32(24-30)49-26-38(45)51-42(3,4)5)40(41(36)35-17-9-10-22-44-35)31-14-12-16-33(25-31)50-27-39(46)52-43(6,7)8/h9-25H,26-27H2,1-8H3.
What are the key properties of tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate?
tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate has a molecular weight of 751.90 g/mol, XLogP of 8.91, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-(2,4-dimethylphenyl)sulfonyloxy-2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-pyridin-2-ylphenyl]phenoxy]acetate is sourced from PubChem (CID 139745448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).