1-((4-phenylpiperazin-1-yl)methyl)-3H-benzo[f]chromen-3-one , CAS No.849920-70-3

CAS: 849920-70-3 Cat. No.: P1276929 Molecular Weight: 370.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC(=O)OC3=C2C4=CC=CC=C4C=C3)C5=CC=CC=C5
• IUPAC Name: 1-[(4-phenylpiperazin-1-yl)methyl]benzo[f]chromen-3-one
• InChIKey: ZABWPWQSDAKQML-UHFFFAOYSA-N
• INCHI: 1S/C24H22N2O2/c27-23-16-19(24-21-9-5-4-6-18(21)10-11-22(24)28-23)17-25-12-14-26(15-13-25)20-7-2-1-3-8-20/h1-11,16H,12-15,17H2
• Molecular Weight: 370.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Phenylpiperazines N-arylpiperazines Coumarins and derivatives 1-benzopyrans Naphthalenes Aniline and substituted anilines Dialkylarylamines Pyranones and derivatives Aralkylamines N-alkylpiperazines Heteroaromatic compounds Lactones Trialkylamines Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Phenylpiperazine - N-arylpiperazine - Coumarin - Benzopyran - Naphthalene - 1-benzopyran - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aralkylamine - N-alkylpiperazine - Pyranone - Benzenoid - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyran - Heteroaromatic compound - Tertiary aliphatic amine - Lactone - Tertiary amine - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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: 370.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 370.168 Da
• Monoisotopic Mass: 370.168 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 589.000
• 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