3-(4-(2-Hydroxyethyl)piperazine-1-carbonyl)-2-methylnaphtho[2,3-b]furan-4,9-dione , CAS No.690640-84-7

CAS: 690640-84-7 Cat. No.: H1229852 Molecular Weight: 368.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)C(=O)N4CCN(CC4)CCO
• IUPAC Name: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione
• InChIKey: YBMIETRRRLMIFK-UHFFFAOYSA-N
• INCHI: 1S/C20H20N2O5/c1-12-15(20(26)22-8-6-21(7-9-22)10-11-23)16-17(24)13-4-2-3-5-14(13)18(25)19(16)27-12/h2-5,23H,6-11H2,1H3
• Molecular Weight: 368.4

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: Naphthalenes Furan-3-carboxylic acid and derivatives Aryl ketones N-alkylpiperazines Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives 1,2-aminoalcohols Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthofuran - Naphthalene - Furoic acid or derivatives - Furan-3-carboxylic acid or derivatives - Aryl ketone - N-alkylpiperazine - Piperazine - 1,4-diazinane - Benzenoid - Tertiary carboxylic acid amide - Furan - Heteroaromatic compound - Ketone - Tertiary aliphatic amine - Carboxamide group - Tertiary amine - Amino acid or derivatives - 1,2-aminoalcohol - Alkanolamine - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organopnictogen compound - Organic oxygen compound - Amine - Primary alcohol - 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: 368.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 368.137 Da
• Monoisotopic Mass: 368.137 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 27
• 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