methyl 3-{[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]amino}benzenecarboxylate , CAS No.477848-29-6

CAS: 477848-29-6 Cat. No.: M928324 Molecular Weight: 364.2 PubChem CID: 1480080

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1O)C=NC2=CC=CC(=C2)C(=O)OC)Br
• IUPAC Name: methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
• InChIKey: KUWRACDEQVRCPO-UHFFFAOYSA-N
• INCHI: 1S/C16H14BrNO4/c1-21-14-8-12(17)6-11(15(14)19)9-18-13-5-3-4-10(7-13)16(20)22-2/h3-9,19H,1-2H3
• Isomeric SMILES: COC1=CC(=CC(=C1O)C=NC2=CC=CC(=C2)C(=O)OC)Br
• PubChem CID: 1480080
• Molecular Weight: 364.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Methoxyphenols Methoxyanilines Phenoxy compounds P-bromophenols Methoxybenzenes Benzoyl derivatives Anisoles Fatty acid esters Bromobenzenes Alkyl aryl ethers Methyl esters Enoate esters Vinyl bromides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Bromoalkenes Aldimines Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Benzoate ester - Methoxyaniline - Phenoxy compound - Methoxybenzene - Phenol ether - 4-bromophenol - 4-halophenol - Benzoyl - Anisole - Phenol - Halobenzene - Fatty acid ester - Bromobenzene - Alkyl aryl ether - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Bromoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl bromide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 364.190 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 363.011 Da
• Monoisotopic Mass: 363.011 Da
• Topological Polar Surface Area: 68.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 404.000
• 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