4-{[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}benzoic acid , CAS No.326618-56-8

CAS: 326618-56-8 Cat. No.: M1277105 Molecular Weight: 386.4 EC Number: 144-181-5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC2=C1OC(=O)C=C2C3=CC=CC=C3)OCC4=CC=C(C=C4)C(=O)O
• IUPAC Name: 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
• InChIKey: RJHRYKLWXYURLL-UHFFFAOYSA-N
• INCHI: 1S/C24H18O5/c1-15-21(28-14-16-7-9-18(10-8-16)24(26)27)12-11-19-20(13-22(25)29-23(15)19)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,27)
• Molecular Weight: 386.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids
      • Subclass Neoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Neoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavones
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Benzoic acids Benzoyl derivatives Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylcoumarin - Coumarin - Benzopyran - 1-benzopyran - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Monocarboxylic acid or derivatives - Ether - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 386.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 386.115 Da
• Monoisotopic Mass: 386.115 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 627.000
• 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