7-Hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(morpholin-4-ylmethyl)chromen-4-one , CAS No.845799-01-1

CAS: 845799-01-1 Cat. No.: H1277825 Molecular Weight: 397.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN3CCOCC3)OC4=CC=C(C=C4)OC
• IUPAC Name: 7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(morpholin-4-ylmethyl)chromen-4-one
• InChIKey: BSNGBVCGIHUQDV-UHFFFAOYSA-N
• INCHI: 1S/C22H23NO6/c1-14-21(29-16-5-3-15(26-2)4-6-16)20(25)17-7-8-19(24)18(22(17)28-14)13-23-9-11-27-12-10-23/h3-8,24H,9-13H2,1-2H3
• Molecular Weight: 397.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Diarylethers Phenoxy compounds Anisoles Methoxybenzenes Pyranones and derivatives Phenoxides Alkyl aryl ethers Aralkylamines Morpholines Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Diaryl ether - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Phenoxide - Pyranone - Aralkylamine - Monocyclic benzene moiety - Pyran - Morpholine - Oxazinane - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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: 397.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 397.153 Da
• Monoisotopic Mass: 397.153 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 608.000
• 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