3-(4-Iodophenyl)-2H-chromen-2-one - ≥95% , CAS No.25229-74-7

CAS: 25229-74-7 Cat. No.: I1352282 Formula: C₁₅H₉O₂I Peso molecolare: 348.13 Numero EC: 881-368-7 PubChem CID: 631538

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CC=C(C=C3)I
• IUPAC Name: 3-(4-iodophenyl)chromen-2-one
• InChIKey: SECODLMNIMINDN-UHFFFAOYSA-N
• INCHI: 1S/C15H9IO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H
• Isomeri SMILES: C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CC=C(C=C3)I
• PubChem CID: 631538
• Peso molecolare: 348.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Isoflavonoids
• Subclass: Isoflav-3-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflav-3-enones
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Pyranones and derivatives Iodobenzenes Aryl iodides Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflav-3-enone skeleton - Coumarin - Benzopyran - 1-benzopyran - Halobenzene - Iodobenzene - Pyranone - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organoiodide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 348.130 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 347.965 Da
• Monoisotopic Mass: 347.965 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 356.000
• 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