2-amino-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile , CAS No.339062-56-5

CAS: 339062-56-5 Cat. No.: A1315542 Molecular Weight: 388.42 PubChem CID: 2768482

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C2C3=C(C4=CC=CC=C4C=C3)OC(=C2C#N)N
• IUPAC Name: 2-amino-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
• InChIKey: QASRNVZBHIVOPA-UHFFFAOYSA-N
• INCHI: 1S/C23H20N2O4/c1-26-18-10-14(11-19(27-2)22(18)28-3)20-16-9-8-13-6-4-5-7-15(13)21(16)29-23(25)17(20)12-24/h4-11,20H,25H2,1-3H3
• Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)C2C3=C(C4=CC=CC=C4C=C3)OC(=C2C#N)N
• PubChem CID: 2768482
• Molecular Weight: 388.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavonoids
• Alternative Parents: Naphthopyrans Naphthalenes 1-benzopyrans Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Pyrans Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Neoflavonoid skeleton - Naphthopyran - Benzopyran - Naphthalene - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyran - Ketene acetal or derivatives - Ether - Oxacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as neoflavonoids. These are compounds with a structure based on the 4-phenylchromene backbone.
• 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: 388.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 388.142 Da
• Monoisotopic Mass: 388.142 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 657.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1