| Pubchem Sid | 504760446 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504760446 |
| Canonical Smiles | CCOC(=O)C1=CC2=CC3=C4C(=C2OC1=O)C(CCN4CCC3(C)C)(C)C |
| IUPAC Name | ethyl 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate |
| InChIKey | VQQDHBUBOPTRBY-UHFFFAOYSA-N |
| INCHI | 1S/C22H27NO4/c1-6-26-19(24)14-11-13-12-15-17-16(18(13)27-20(14)25)22(4,5)8-10-23(17)9-7-21(15,2)3/h11-12H,6-10H2,1-5H3 |
| Isomeric SMILES | CCOC(=O)C1=CC2=CC3=C4C(=C2OC1=O)C(CCN4CCC3(C)C)(C)C |
| Molecular Weight | 369.46 |
| Reaxy-Rn | 28768016 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28768016&ln= |
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 | Coumarins and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarins and derivatives |
| Alternative Parents | 1-benzopyrans Hydroquinolines Dialkylarylamines Pyranones and derivatives Aralkylamines Benzenoids Heteroaromatic compounds Amino acids and derivatives Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - Benzopyran - Tetrahydroquinoline - 1-benzopyran - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Lactone - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organic nitrogen compound - Organic oxide - 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 |
| Melt Point(°C) | 129 °C |
|---|---|
| Molecular Weight | 369.500 g/mol |
| XLogP3 | 5.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 369.194 Da |
| Monoisotopic Mass | 369.194 Da |
| Topological Polar Surface Area | 55.800 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 680.000 |
| 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 |
J2228233