methyl 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2(3H)-ylidene)methyl]benzoate , CAS No.637753-82-3

CAS: 637753-82-3 Cat. No.: M1014192 PubChem CID: 908660

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O
• IUPAC Name: methyl 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
• InChIKey: WKCCLTCDMHZBDV-NVNXTCNLSA-N
• INCHI: 1S/C17H12O5/c1-21-17(20)11-4-2-10(3-5-11)8-15-16(19)13-7-6-12(18)9-14(13)22-15/h2-9,18H,1H3/b15-8-
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O
• PubChem CID: 908660
• NSC Number: 657009

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Aurone flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Aurone flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aurone flavonoids
• Alternative Parents: Benzoic acid esters Coumarans Benzofurans Benzoyl derivatives Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Methyl esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aurone - Benzoate ester - Coumaran - Benzofuran - Benzoic acid or derivatives - Aryl ketone - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Methyl ester - Carboxylic acid ester - Ketone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus).
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 296.270 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 296.068 Da
• Monoisotopic Mass: 296.068 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 475.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1