About 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol
1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol (PubChem CID 67397378) has the molecular formula C38H32FN3O6
and a molecular weight of 645.69 g/mol. Its IUPAC name is 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol.
Molecular Properties
| Compound Name | 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol |
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| PubChem CID | 67397378 |
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| Molecular Formula | C38H32FN3O6 |
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| Molecular Weight | 645.69 g/mol |
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| Exact Mass | 645.23 |
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| IUPAC Name | 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol |
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| SMILES | O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1.O=[N+]([O-])c1cc(Cc2ccccc2)ccc1O |
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| InChI | InChI=1S/C25H21FN2O3.C13H11NO3/c26-21-11-18(13-28-14-19(15-28)25(29)30)6-8-20(21)24-27-22-12-17(7-9-23(22)31-24)10-16-4-2-1-3-5-16;15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-9,11-12,19H,10,13-15H2,(H,29,30);1-7,9,15H,8H2 |
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| InChIKey | DKXINQNIXNXDKG-UHFFFAOYSA-N |
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| XLogP | 7.63 |
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| TPSA | 129.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 645.69 |
| LogP ≤ 5 | 7.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol?
The IUPAC name of 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol (CID 67397378) is 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol.
What is the SMILES notation for 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol?
The canonical SMILES for 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol is O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1.O=[N+]([O-])c1cc(Cc2ccccc2)ccc1O.
What is the InChIKey of 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol?
The InChIKey is DKXINQNIXNXDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3.C13H11NO3/c26-21-11-18(13-28-14-19(15-28)25(29)30)6-8-20(21)24-27-22-12-17(7-9-23(22)31-24)10-16-4-2-1-3-5-16;15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-9,11-12,19H,10,13-15H2,(H,29,30);1-7,9,15H,8H2.
What are the key properties of 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol?
1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol has a molecular weight of 645.69 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-benzyl-1,3-benzoxazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid;4-benzyl-2-nitrophenol is sourced from PubChem (CID 67397378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).