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Home> Hot Product Listed T   > T6610380
1189452-53-6 structure

T6610380

Iupac Name:2-[4-[2-[(4-chloro-2,3,5,6-tetradeuteriobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CAS No.:1189452-53-6
Molecular Weight:365.846
Molecular Formula:C23H32N4O (isomer)
Names and Identifiers
Synonyms

1-(4-{1-[3-(cyclopentylformamido)propanamido]ethyl}phenyl)-1h-1,2,3-triazole-4-carboxamide MCULE-3832099989 MOLPORT-009-081-118 Z650276378

Inchi
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)/i5D,6D,7D,8D
InChkey
IIBYAHWJQTYFKB-KDWZCNHSSA-N
Canonical Smiles
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl
Properties
Melting Point
181-184°C
Computational chemical data
  • Molecular Weight:365.846g/mol
  • Molecular Formula:C23H32N4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.8
  • Exact Mass:365.133
  • Monoisotopic Mass:365.133
  • Complexity:452
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:4
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQCAAADEbBmCQyDoLABgCI AiHSGAKCCAAkJQAIiIFODsgNJjKFtx+GeSjk1hGLqYeYyICOJAAAAAAAAABIAAAAAAAAAAAAAAAA AA==
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