3-[3-(4-chlorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid , CAS No.777857-52-0

CAS: 777857-52-0 Cat. No.: C1043722 PubChem CID: 1792822

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)OC2=CC3=C(C=C12)C(=CO3)C4=CC=C(C=C4)Cl)CCC(=O)O
• IUPAC Name: 3-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]propanoic acid
• InChIKey: GMCMEYZNEXEIDX-UHFFFAOYSA-N
• INCHI: 1S/C21H15ClO5/c1-11-14(6-7-20(23)24)21(25)27-19-9-18-16(8-15(11)19)17(10-26-18)12-2-4-13(22)5-3-12/h2-5,8-10H,6-7H2,1H3,(H,23,24)
• Isomeric SMILES: CC1=C(C(=O)OC2=CC3=C(C=C12)C(=CO3)C4=CC=C(C=C4)Cl)CCC(=O)O
• PubChem CID: 1792822

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 Pyranones and derivatives Chlorobenzenes Aryl chlorides Heteroaromatic compounds Furans Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzofuran - Linear furanocoumarin - Furanocoumarin - Psoralen - Coumarin - Benzopyran - 1-benzopyran - Pyranone - Halobenzene - Chlorobenzene - Pyran - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Heteroaromatic compound - Furan - Lactone - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - 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: 382.800 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 382.061 Da
• Monoisotopic Mass: 382.061 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 636.000
• 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