3-(Ethoxycarbonyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl morpholine-4-carboxylate , CAS No.385390-65-8

CAS: 385390-65-8 Cat. No.: E949043 Molecular Weight: 425.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC(=O)N3CCOCC3)C4=CC=C(C=C4)OC
• IUPAC Name: [3-ethoxycarbonyl-2-(4-methoxyphenyl)-1-benzofuran-5-yl] morpholine-4-carboxylate
• InChIKey: QJGDVQASFSWVEW-UHFFFAOYSA-N
• INCHI: 1S/C23H23NO7/c1-3-29-22(25)20-18-14-17(30-23(26)24-10-12-28-13-11-24)8-9-19(18)31-21(20)15-4-6-16(27-2)7-5-15/h4-9,14H,3,10-13H2,1-2H3
• Molecular Weight: 425.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: 2-phenylbenzofurans Morpholine carboxylic acids Furoic acid esters Phenoxy compounds Anisoles Furan-3-carboxylic acid esters Methoxybenzenes Alkyl aryl ethers Carbamate esters Heteroaromatic compounds Carboxylic acid esters Organic carbonic acids and derivatives Dialkyl ethers Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Carbonyl compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Phenylbenzofuran - 2-phenylbenzofuran - Furoic acid ester - Morpholine-4-carboxylic acid - Morpholine-4-carboxylic acid or derivatives - Benzofuran - Anisole - Furoic acid or derivatives - Methoxybenzene - Phenol ether - Phenoxy compound - Furan-3-carboxylic acid or derivatives - Furan-3-carboxylic acid ester - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Morpholine - Oxazinane - Heteroaromatic compound - Furan - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Ether - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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: 425.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 425.147 Da
• Monoisotopic Mass: 425.147 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 615.000
• 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