4-Phenyl-7-phenylmethoxychromen-2-one , CAS No.110876-08-9

CAS: 110876-08-9 Cat. No.: P668388 Molecular Weight: 328.4

Synonyms

7-(benzyloxy)-4-phenyl-2H-chromen-2-one | 2H-1-Benzopyran-2-one, 4-phenyl-7-(phenylmethoxy)- | 4-phenyl-7-phenylmethoxychromen-2-one | Oprea1_266807 | Oprea1_300989 | DTXSID20350478 | BDBM50411204 | STK829289 | AKOS000574886 | NCGC00336027-01 | NCGC003360

Storage

Room temperature

Specifications

Synonyms

7-(benzyloxy)-4-phenyl-2H-chromen-2-one | 2H-1-Benzopyran-2-one, 4-phenyl-7-(phenylmethoxy)- | 4-phenyl-7-phenylmethoxychromen-2-one | Oprea1_266807 | Oprea1_300989 | DTXSID20350478 | BDBM50411204 | STK829289 | AKOS000574886 | NCGC00336027-01 | NCGC003360

Storage

Room temperature

Product Properties

• ALogP: 5

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=CC=C4
• IUPAC Name: 4-phenyl-7-phenylmethoxychromen-2-one
• InChIKey: DQQCMCHMGYUJJS-UHFFFAOYSA-N
• INCHI: 1S/C22H16O3/c23-22-14-20(17-9-5-2-6-10-17)19-12-11-18(13-21(19)25-22)24-15-16-7-3-1-4-8-16/h1-14H,15H2
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=CC=C4
• Molecular Weight: 328.4
• Reaxy-Rn: 282613
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=282613&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids
      • Subclass Neoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Neoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavones
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Pyranones and derivatives Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylcoumarin - Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Lactone - Ether - 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 neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.
• 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

Associated Targets(Human)

MAOB Tclin Amine oxidase [flavin-containing] B (1 Activities)

Discover Target: MAOB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 328.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 328.11 Da
• Monoisotopic Mass: 328.11 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 486.000
• 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