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4-Allyloxycoumarin , CAS No.31005-07-9
Basic Description
Synonyms
4-ALLYLOXYCOUMARIN | 31005-07-9 | 4-prop-2-enoxychromen-2-one | 2H-1-Benzopyran-2-one, 4-(2-propen-1-yloxy)- | ST060206 | CHEMBL1957180 | 4-Allyloxy-cumarin | 4-Allyloxycoumarin, AldrichCPR | SCHEMBL8515316 | DTXSID10408639 | LWRKLYVFSHDLMU-UHFFFAOYSA-N | BDBM50366104 | AKOS0242
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
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 Vinylogous esters Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous ester - Lactone - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen 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
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
4-prop-2-enoxychromen-2-one
INCHI
InChI=1S/C12H10O3/c1-2-7-14-11-8-12(13)15-10-6-4-3-5-9(10)11/h2-6,8H,1,7H2
InChIKey
LWRKLYVFSHDLMU-UHFFFAOYSA-N
Smiles
C=CCOC1=CC(=O)OC2=CC=CC=C21
Isomeric SMILES
C=CCOC1=CC(=O)OC2=CC=CC=C21
Molecular Weight
202.21
Reaxy-Rn
162374
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=162374&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
202.210 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
202.063 Da
Monoisotopic Mass
202.063 Da
Topological Polar Surface Area
35.500 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
293.000
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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