Scaff10-8 , CAS No.777857-56-4

CAS: 777857-56-4 Cat. No.: S984936 PubChem CID: 3767169

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)OC2=CC3=C(C=C12)C(=CO3)C4=CC=C(C=C4)OC)CCC(=O)O
• IUPAC Name: 3-[3-(4-methoxyphenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]propanoic acid
• InChIKey: NDSJTCLAYRYLOX-UHFFFAOYSA-N
• INCHI: 1S/C22H18O6/c1-12-15(7-8-21(23)24)22(25)28-20-10-19-17(9-16(12)20)18(11-27-19)13-3-5-14(26-2)6-4-13/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)
• Isomeric SMILES: CC1=C(C(=O)OC2=CC3=C(C=C12)C(=CO3)C4=CC=C(C=C4)OC)CCC(=O)O
• PubChem CID: 3767169

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Phenylbenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Phenylbenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzofurans
• Alternative Parents: Psoralens 1-benzopyrans Phenoxy compounds Anisoles Methoxybenzenes Pyranones and derivatives Alkyl aryl ethers Furans Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzofuran - Linear furanocoumarin - Furanocoumarin - Psoralen - Coumarin - 1-benzopyran - Benzopyran - Phenol ether - Anisole - Phenoxy compound - Methoxybenzene - Pyranone - Alkyl aryl ether - Benzenoid - Pyran - Monocyclic benzene moiety - Furan - Heteroaromatic compound - Lactone - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.
• 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: 378.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 378.11 Da
• Monoisotopic Mass: 378.11 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 647.000
• 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