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Home> Hot Product Listed M   > MOLPORT-007-991-145
15485-76-4 structure

MOLPORT-007-991-145

Iupac Name:ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CAS No.:15485-76-4
Molecular Weight:356.33
Molecular Formula:C24H25BRN2O4 (isomer)
Names and Identifiers
Synonyms

4-[(2,6-difluorophenyl)sulfamoyl]-1h-pyrrole-2-carboxylic acid AKOS005201120 MCULE-8342109900 Z994090018 ZINC34957572

Inchi
InChI=1S/C19H16O7/c1-3-25-19(23)18-15(10-4-6-12(24-2)7-5-10)17(22)16-13(21)8-11(20)9-14(16)26-18/h4-9,20-21H,3H2,1-2H3
InChkey
WIXLQXLEPYJDRJ-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1=C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)OC
Properties
Melting Point
190-193 °C(lit.)
Vapour
1.44E-13mmHg at 25°C
Refractive Index
1.634
Safety and Handling
Safety Statements
WGK Germany 3
Computational chemical data
  • Molecular Weight:356.33g/mol
  • Molecular Formula:C24H25BRN2O4
  • Compound Is Canonicalized:True
  • Exact Mass:356.09
  • Monoisotopic Mass:356.09
  • Complexity:576
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:102A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyDoAABgCI AqDSCAICCAAkIAAIiAFGCMgNJzaGNR6CeWCl4BUKuQeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
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