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5-{[2-methoxy-4-(prop-2-en-1-yl)phenoxy]methyl}furan-2-carboxylic acid - ≥95%, high purity , CAS No.380173-90-0
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Furans
Subclass
Furoic acid and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Furoic acids
Alternative Parents
Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenoxy compound - Anisole - Furoic acid - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
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
5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]furan-2-carboxylic acid
INCHI
InChI=1S/C16H16O5/c1-3-4-11-5-7-13(15(9-11)19-2)20-10-12-6-8-14(21-12)16(17)18/h3,5-9H,1,4,10H2,2H3,(H,17,18)
InChIKey
NYGXLNNKIZBLJY-UHFFFAOYSA-N
Smiles
COC1=C(C=CC(=C1)CC=C)OCC2=CC=C(O2)C(=O)O
Isomeric SMILES
COC1=C(C=CC(=C1)CC=C)OCC2=CC=C(O2)C(=O)O
PubChem CID
580762
Molecular Weight
288.299
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
288.290 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
7
Exact Mass
288.1 Da
Monoisotopic Mass
288.1 Da
Topological Polar Surface Area
68.900 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
357.000
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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