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methyl {[4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate , CAS No.300839-85-4
Basic Description
Synonyms
methyl {[4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate | methyl 2-{[4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate | SMR000194529 | methyl 2-((4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl)oxy)acetate | Oprea1_189885 | Oprea1_527755 | MLS000572666 |
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Neoflavonoids
Subclass
Neoflavones
Intermediate Tree Nodes
Not available
Direct Parent
Neoflavones
Alternative Parents
Phenoxyacetic acid derivatives Coumarins and derivatives 1-benzopyrans Nitrobenzenes Nitroaromatic compounds Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Methyl esters Lactones Monocarboxylic acids and derivatives Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
4-phenylcoumarin - Coumarin - Phenoxyacetate - Benzopyran - 1-benzopyran - Nitrobenzene - Nitroaromatic compound - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Lactone - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
methyl 2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxyacetate
INCHI
InChI=1S/C18H13NO7/c1-24-18(21)10-25-13-5-6-14-15(9-17(20)26-16(14)8-13)11-3-2-4-12(7-11)19(22)23/h2-9H,10H2,1H3
InChIKey
XQGYZAXDYGLKFO-UHFFFAOYSA-N
Smiles
COC(=O)COC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC(=CC=C3)[N+](=O)[O-]
Isomeric SMILES
COC(=O)COC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC(=CC=C3)[N+](=O)[O-]
PubChem CID
1109314
Molecular Weight
355.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
355.300 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
5
Exact Mass
355.069 Da
Monoisotopic Mass
355.069 Da
Topological Polar Surface Area
108.000 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
597.000
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
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