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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)C(C4=CN=CC=C4)N5CCOCC5)C |
|---|---|
| IUPAC Name | ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-3-yl)methyl]benzo[g][1]benzofuran-3-carboxylate |
| InChIKey | QEAFXEGZLCSZLA-UHFFFAOYSA-N |
| INCHI | 1S/C26H26N2O5/c1-3-32-26(30)20-16(2)33-25-19-9-5-4-8-18(19)24(29)22(21(20)25)23(17-7-6-10-27-15-17)28-11-13-31-14-12-28/h4-10,15,23,29H,3,11-14H2,1-2H3 |
| Molecular Weight | 446.5 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Naphthofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthofurans |
| Alternative Parents | Naphthols and derivatives Benzofurans Furoic acid esters Furan-3-carboxylic acid esters Aralkylamines Phenols Pyridines and derivatives Morpholines Heteroaromatic compounds Amino acids and derivatives Trialkylamines Carboxylic acid esters Azacyclic compounds Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Naphthofuran - 1-naphthol - Naphthalene - Furoic acid ester - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Phenol - Aralkylamine - Morpholine - Oxazinane - Benzenoid - Pyridine - Furan - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organic nitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
| External Descriptors | Not available |
| Molecular Weight | 446.500 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 446.184 Da |
| Monoisotopic Mass | 446.184 Da |
| Topological Polar Surface Area | 85.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 671.000 |
| 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 |
![5-Hydroxy-2-methyl-4-[morpholino(3-pyridyl)methyl]benzo[g]benzofuran-3-carboxylic acid ethyl ester , CAS No.438484-75-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)