About [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
[(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (PubChem CID 122417228) has the molecular formula C30H34N2O7S
and a molecular weight of 566.68 g/mol. Its IUPAC name is [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate |
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| PubChem CID | 122417228 |
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| Molecular Formula | C30H34N2O7S |
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| Molecular Weight | 566.68 g/mol |
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| Exact Mass | 566.21 |
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| IUPAC Name | [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)OC[C@@H](COc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)OC2CCCCO2)cc1 |
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| InChI | InChI=1S/C30H34N2O7S/c1-21-7-14-26(15-8-21)40(33,34)37-20-25(38-29-6-4-5-17-35-29)19-36-24-13-16-28-27(18-24)31-30(39-28)22-9-11-23(12-10-22)32(2)3/h7-16,18,25,29H,4-6,17,19-20H2,1-3H3/t25-,29?/m1/s1 |
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| InChIKey | YDHHEMFZGWESSK-MIJJZIGMSA-N |
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| XLogP | 5.57 |
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| TPSA | 100.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.68 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (CID 122417228) is [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](COc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)OC2CCCCO2)cc1.
What is the InChIKey of [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The InChIKey is YDHHEMFZGWESSK-MIJJZIGMSA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-21-7-14-26(15-8-21)40(33,34)37-20-25(38-29-6-4-5-17-35-29)19-36-24-13-16-28-27(18-24)31-30(39-28)22-9-11-23(12-10-22)32(2)3/h7-16,18,25,29H,4-6,17,19-20H2,1-3H3/t25-,29?/m1/s1.
What are the key properties of [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
[(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate has a molecular weight of 566.68 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 122417228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).