Ethyl 6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylate - ≥98%(HPLC) , CAS No.1056693-13-0

CAS: 1056693-13-0 Cat. No.: E156482 Molecular Weight: 461.52

GRADE & PURITY ≥98%(HPLC)

Synonyms

6-[4-(N,N-diphenylamino)phenyl]-3-ethoxycarbonyl coumarin | Ethyl 6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylate | 3-Ethoxycarbonyl-6-[4-(diphenylamino)phenyl]coumarin | AKOS026671283 | 6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylic Acid Ethyl Ester

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-[4-(N, N-diphenylamino)phenyl]-3-ethoxycarbonyl coumarin | Ethyl 6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylate | 3-Ethoxycarbonyl-6-[4-(diphenylamino)phenyl]coumarin | AKOS026671283 | 6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylic Acid Ethyl Ester

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC2=C(C=CC(=C2)C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC=C5)OC1=O
• IUPAC Name: ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate
• InChIKey: PQYVEQOPURSPHF-UHFFFAOYSA-N
• INCHI: 1S/C30H23NO4/c1-2-34-29(32)27-20-23-19-22(15-18-28(23)35-30(27)33)21-13-16-26(17-14-21)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC2=C(C=CC(=C2)C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC=C5)OC1=O
• Molecular Weight: 461.52
• Reaxy-Rn: 21920499
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21920499&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Aniline and substituted anilines Pyranones and derivatives Heteroaromatic compounds Lactones Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tertiary aromatic amine - Coumarin - Benzopyran - 1-benzopyran - Aniline or substituted anilines - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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: 461.500 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 461.163 Da
• Monoisotopic Mass: 461.163 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 740.000
• 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