3-(4-chlorophenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one , CAS No.848753-89-9

CAS: 848753-89-9 Cat. No.: C1231492 Molecular Weight: 369.8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN3CCCC3)C4=CC=C(C=C4)Cl
• IUPAC Name: 3-(4-chlorophenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one
• InChIKey: YYGHREHMWUMBEF-UHFFFAOYSA-N
• INCHI: 1S/C21H20ClNO3/c1-13-19(14-4-6-15(22)7-5-14)20(25)16-8-9-18(24)17(21(16)26-13)12-23-10-2-3-11-23/h4-9,24H,2-3,10-12H2,1H3
• Molecular Weight: 369.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Chromones Pyranones and derivatives Phenoxides Aralkylamines Chlorobenzenes Aryl chlorides N-alkylpyrrolidines Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - Benzopyran - 1-benzopyran - Chlorobenzene - Halobenzene - Phenoxide - Pyranone - Aralkylamine - Benzenoid - N-alkylpyrrolidine - Pyran - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 369.800 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 369.113 Da
• Monoisotopic Mass: 369.113 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 564.000
• 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