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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN(C)CC1=C(C=CC2=C1OC=C(C2=O)C3=CC4=C(C=C3)OCCO4)O |
|---|---|
| IUPAC Name | 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one |
| InChIKey | IYPYOSNUSXBFTR-UHFFFAOYSA-N |
| INCHI | 1S/C20H19NO5/c1-21(2)10-14-16(22)5-4-13-19(23)15(11-26-20(13)14)12-3-6-17-18(9-12)25-8-7-24-17/h3-6,9,11,22H,7-8,10H2,1-2H3 |
| Molecular Weight | 353.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Isoflavonoids |
| Subclass | Isoflav-2-enes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoflavones |
| Alternative Parents | Hydroxyisoflavonoids Chromones Benzo-1,4-dioxanes Pyranones and derivatives Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Para dioxins Heteroaromatic compounds Trialkylamines Oxacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoflavone - Hydroxyisoflavonoid - Chromone - 1-benzopyran - Benzo-1,4-dioxane - Benzodioxane - Benzopyran - Phenol - Pyranone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Para-dioxin - Benzenoid - Pyran - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Ether - Organoheterocyclic compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. |
| External Descriptors | Not available |
| Molecular Weight | 353.400 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 353.126 Da |
| Monoisotopic Mass | 353.126 Da |
| Topological Polar Surface Area | 68.200 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 562.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-7-hydroxy-4H-chromen-4-one , CAS No.171008-76-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)