6-bromo-3-(3,4-dimethoxyphenyl)-2H-chromen-2-one , CAS No.331949-92-9

CAS: 331949-92-9 Cat. No.: B1229955 Molecular Weight: 361.2

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2=CC3=C(C=CC(=C3)Br)OC2=O)OC
• IUPAC Name: 6-bromo-3-(3,4-dimethoxyphenyl)chromen-2-one
• InChIKey: VKHGGTDYQSPLFC-UHFFFAOYSA-N
• INCHI: 1S/C17H13BrO4/c1-20-15-5-3-10(9-16(15)21-2)13-8-11-7-12(18)4-6-14(11)22-17(13)19/h3-9H,1-2H3
• Molecular Weight: 361.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-3-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-3-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflav-3-enones
• Alternative Parents: Coumarins and derivatives Dimethoxybenzenes 1-benzopyrans Phenoxy compounds Anisoles Pyranones and derivatives Alkyl aryl ethers Aryl bromides Heteroaromatic compounds Lactones Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflav-3-enone skeleton - Coumarin - Benzopyran - 1-benzopyran - Dimethoxybenzene - O-dimethoxybenzene - Methoxybenzene - Phenoxy compound - Phenol ether - Anisole - Alkyl aryl ether - Pyranone - Aryl halide - Monocyclic benzene moiety - Aryl bromide - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Ether - Organoheterocyclic compound - Oxacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organobromide - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflav-3-enones. These are flavonoids with a structure based on an isoflav-3-ene skeleton bearing an oxo-group at position C2.
• 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: 361.200 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 360 Da
• Monoisotopic Mass: 360 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 450.000
• 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