3-{7-[(4-bromo-2-fluorobenzyl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoic acid , CAS No.701931-60-4

CAS: 701931-60-4 Cat. No.: B990952 Molecular Weight: 449.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC3=C(C=C(C=C3)Br)F)CCC(=O)O
• IUPAC Name: 3-[7-[(4-bromo-2-fluorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
• InChIKey: IMVNNUIMTGKSKX-UHFFFAOYSA-N
• INCHI: 1S/C21H18BrFO5/c1-11-15-5-7-18(27-10-13-3-4-14(22)9-17(13)23)12(2)20(15)28-21(26)16(11)6-8-19(24)25/h3-5,7,9H,6,8,10H2,1-2H3,(H,24,25)
• Molecular Weight: 449.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• 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 Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Heteroaromatic compounds Lactones Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organobromides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Pyranone - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organofluoride - Organooxygen compound - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 449.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 448.032 Da
• Monoisotopic Mass: 448.032 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 636.000
• 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