(1,3-Dioxoisoindolin-2-yl)methyl 4-methoxybenzoate , CAS No.208332-57-4

CAS: 208332-57-4 Cat. No.: D945450 Molecular Weight: 311.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(=O)OCN2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: (1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate
• InChIKey: VYFUSUHENWSVAH-UHFFFAOYSA-N
• INCHI: 1S/C17H13NO5/c1-22-12-8-6-11(7-9-12)17(21)23-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3
• Molecular Weight: 311.290

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Phthalimides Benzoic acid esters Isoindoles Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers N-substituted carboxylic acid imides Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - P-methoxybenzoic acid or derivatives - Benzoate ester - Isoindolone - Isoindoline - Isoindole - Isoindole or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Ether - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 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

Chemical and Physical Properties

• Molecular Weight: 311.290 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 311.079 Da
• Monoisotopic Mass: 311.079 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 459.000
• 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