Bucromarone , CAS No.78371-66-1

CAS: 78371-66-1 Cat. No.: B1019242 Molecular Weight: 463.61 PubChem CID: 132852

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCN(CCCC)CCCOC1=C(C=C(C=C1C)C(=O)C2=CC(=O)C3=CC=CC=C3O2)C
• IUPAC Name: 2-[4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl]chromen-4-one
• InChIKey: DYGLNTZLBQBOPT-UHFFFAOYSA-N
• INCHI: 1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3
• Isomeric SMILES: CCCCN(CCCC)CCCOC1=C(C=C(C=C1C)C(=O)C2=CC(=O)C3=CC=CC=C3O2)C
• PubChem CID: 132852
• Molecular Weight: 463.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Chromones m-Xylenes Phenoxy compounds Phenol ethers Benzoyl derivatives Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Trialkylamines Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Chromone - Benzopyran - 1-benzopyran - Phenoxy compound - M-xylene - Xylene - Benzoyl - Phenol ether - Alkyl aryl ether - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Ether - Oxacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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: 463.600 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 13
• Exact Mass: 463.272 Da
• Monoisotopic Mass: 463.272 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 670.000
• 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