methyl 4-{[(E)-(2-hydroxy-4-methoxyphenyl)methylidene]amino}-2-methoxybenzenecarboxylate , CAS No.477858-55-2

CAS: 477858-55-2 Cat. No.: M951211 Peso molecular: 315.32 PubChem CID: 2768036

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C=C1)C=NC2=CC(=C(C=C2)C(=O)OC)OC)O
• IUPAC Name: methyl 4-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-2-methoxybenzoate
• InChIKey: YREZMSYPENAHGR-UHFFFAOYSA-N
• INCHI: 1S/C17H17NO5/c1-21-13-6-4-11(15(19)9-13)10-18-12-5-7-14(17(20)23-3)16(8-12)22-2/h4-10,19H,1-3H3
• Isómeros SMILES: COC1=CC(=C(C=C1)C=NC2=CC(=C(C=C2)C(=O)OC)OC)O
• PubChem CID: 2768036
• Peso molecular: 315.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: Methoxyphenols Benzoic acid esters Methoxyanilines Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Fatty acid esters Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Enoate esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Aldimines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Methoxyphenol - Benzoate ester - Methoxyaniline - Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Anisole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acid ester - Alkyl aryl ether - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - 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 - Imine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
• 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

Propiedades químicas y físicas

• Peso molecular: 315.320 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 315.111 Da
• Monoisotopic Mass: 315.111 Da
• Topological Polar Surface Area: 77.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 414.000
• 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