ethyl 4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-5-hydroxy-2-methylnaphtho[1,2-b]furan-3-carboxylate , CAS No.438488-44-9

CAS: 438488-44-9 Cat. No.: E928236 Molecular Weight: 415.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)CN4CCC5=CC=CC=C5C4)C
• IUPAC Name: ethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
• InChIKey: VAXADGNCVQLABU-UHFFFAOYSA-N
• INCHI: 1S/C26H25NO4/c1-3-30-26(29)22-16(2)31-25-20-11-7-6-10-19(20)24(28)21(23(22)25)15-27-13-12-17-8-4-5-9-18(17)14-27/h4-11,28H,3,12-15H2,1-2H3
• Molecular Weight: 415.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Naphthols and derivatives Tetrahydroisoquinolines Benzofurans Furoic acid esters Furan-3-carboxylic acid esters Aralkylamines Heteroaromatic compounds Trialkylamines Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthofuran - 1-naphthol - Tetrahydroisoquinoline - Naphthalene - Furoic acid ester - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Aralkylamine - Benzenoid - Heteroaromatic compound - Furan - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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: 415.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 415.178 Da
• Monoisotopic Mass: 415.178 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 641.000
• 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