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Home> Encyclopedia > Hot Product Listed T   > T6699101
1241204-67-0 structure

T6699101

Iupac Name:5-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CAS No.:1241204-67-0
Molecular Weight:446.907
Molecular Formula:C22H24ClFN4O3 (isomer)
Names and Identifiers
Synonyms

1-[2-(4-chlorophenoxy)ethyl]-4-({3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine MCULE-8256438640 MOLPORT-009-160-753 Z237596888 ZINC58024350

Inchi
InChI=1S/C22H24ClFN4O3/c23-17-1-5-19(6-2-17)29-14-13-27-9-11-28(12-10-27)15-22-25-21(26-31-22)16-30-20-7-3-18(24)4-8-20/h1-8H,9-16H2
InChkey
FLYNFEQKYUWKLP-UHFFFAOYSA-N
Canonical Smiles
C1CN(CCN1CCOC2=CC=C(C=C2)Cl)CC3=NC(=NO3)COC4=CC=C(C=C4)F
Computational chemical data
  • Molecular Weight:446.907g/mol
  • Molecular Formula:C22H24ClFN4O3
  • Compound Is Canonicalized:True
  • Exact Mass:446.152
  • Monoisotopic Mass:446.152
  • Complexity:513
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:63.9A^2
  • Heavy Atom Count:31
  • 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: AAADceB7sQAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwIEAAAACAbhky4xFocYFACp ACNyNgQCiAkgJaApiACeCoiObiKFOzqTOCCkxROYqAeAQAAAACAAAAAAAAAAQAAAAAAAAAAAAAAA AA==
 
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