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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1CC2=C(C1)C(=O)OC3=C2C=CC(=C3)OCC(CN4C=NC=N4)O |
|---|---|
| IUPAC Name | 7-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one |
| InChIKey | MSGFCNBHQHEPDJ-UHFFFAOYSA-N |
| INCHI | 1S/C17H17N3O4/c21-11(7-20-10-18-9-19-20)8-23-12-4-5-14-13-2-1-3-15(13)17(22)24-16(14)6-12/h4-6,9-11,21H,1-3,7-8H2 |
| Molecular Weight | 327.33 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarins and derivatives |
| Alternative Parents | 1-benzopyrans Pyranones and derivatives Alkyl aryl ethers Benzenoids Triazoles Heteroaromatic compounds Secondary alcohols Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Lactone - Secondary alcohol - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
| External Descriptors | Not available |
| Molecular Weight | 327.330 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 327.122 Da |
| Monoisotopic Mass | 327.122 Da |
| Topological Polar Surface Area | 86.500 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 524.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![7-(2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one , CAS No.878416-47-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)