(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one , CAS No.79559-60-7

CAS: 79559-60-7 Cat. No.: E1027242 PubChem CID: 5318278

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC=CC=C2)O
• IUPAC Name: (E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
• InChIKey: NOHMOWQGVDSLNY-UXBLZVDNSA-N
• INCHI: 1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)9-5-6-10-18(21)13-11-16-7-3-2-4-8-16/h2-4,6-8,10,12,14-15,22H,5,9,11,13H2,1H3/b10-6+
• Isomeric SMILES: COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC=CC=C2)O
• Alternate CAS: 79559-60-7
• PubChem CID: 5318278

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Methoxyphenols Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Benzenoid - Monocyclic benzene moiety - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Ketone - Ether - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• External Descriptors: phenols - enone - monomethoxybenzene

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: 310.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 310.157 Da
• Monoisotopic Mass: 310.157 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 371.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1