7-Hydroxy-3-(2-naphthyl)-2H-chromen-2-one - ≥95% , CAS No.245329-26-4

CAS: 245329-26-4 Cat. No.: H1009992 PubChem CID: 10108150

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C=C(C=CC2=C1)C3=CC4=C(C=C(C=C4)O)OC3=O
• IUPAC Name: 7-hydroxy-3-naphthalen-2-ylchromen-2-one
• InChIKey: DYLGKTFEJVAHBQ-UHFFFAOYSA-N
• INCHI: 1S/C19H12O3/c20-16-8-7-15-10-17(19(21)22-18(15)11-16)14-6-5-12-3-1-2-4-13(12)9-14/h1-11,20H
• Isomeric SMILES: C1=CC=C2C=C(C=CC2=C1)C3=CC4=C(C=C(C=C4)O)OC3=O
• PubChem CID: 10108150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Hydroxyisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Hydroxyisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyisoflavonoids
• Alternative Parents: Isoflav-3-enones 7-hydroxycoumarins Naphthalenes 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyisoflavonoid - Isoflav-3-enone skeleton - 7-hydroxycoumarin - Hydroxycoumarin - Coumarin - Benzopyran - Naphthalene - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.
• 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: 288.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 288.079 Da
• Monoisotopic Mass: 288.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 469.000
• 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