methyl 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate , CAS No.328025-40-7

CAS: 328025-40-7 Cat. No.: M938399 Molecular Weight: 357.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(CC2=C(C(C(=C(O2)N)C(=O)OC)C3=CC(=CC=C3)OC)C(=O)C1)C
• IUPAC Name: methyl 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
• InChIKey: KUAAHTJIQGUODS-UHFFFAOYSA-N
• INCHI: 1S/C20H23NO5/c1-20(2)9-13(22)16-14(10-20)26-18(21)17(19(23)25-4)15(16)11-6-5-7-12(8-11)24-3/h5-8,15H,9-10,21H2,1-4H3
• Molecular Weight: 357.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Cyclohexenones Pyrans Vinylogous esters Vinylogous amides Enoate esters Methyl esters Ketene acetals Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Cyclohexenone - Monocyclic benzene moiety - Pyran - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Vinylogous amide - Carboxylic acid ester - Ketene acetal or derivatives - Ketone - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 357.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 357.158 Da
• Monoisotopic Mass: 357.158 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 676.000
• 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