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Home> Hot Product Listed D   > Dodecanal, 2-chloro-
1309684-94-3 structure

Dodecanal, 2-chloro-

Iupac Name:(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CAS No.:1309684-94-3
Molecular Weight:613.511
Molecular Formula:C18H15CL2O3P (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C31H31Cl2FN4O4/c1-30(2,3)14-23-31(18-10-9-16(32)13-21(18)37-29(31)41)24(17-6-5-7-19(33)25(17)34)26(38-23)28(40)36-20-11-8-15(27(35)39)12-22(20)42-4/h5-13,23-24,26,38H,14H2,1-4H3,(H2,35,39)(H,36,40)(H,37,41)/t23-,24-,26+,31+/m0/s1
InChkey
MURAVORBGFDSMA-ISKXDESKSA-N
Canonical Smiles
CC(C)(C)CC1C2(C(C(N1)C(=O)NC3=C(C=C(C=C3)C(=O)N)OC)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O
Computational chemical data
  • Molecular Weight:613.511g/mol
  • Molecular Formula:C18H15CL2O3P
  • Compound Is Canonicalized:True
  • Exact Mass:612.171
  • Monoisotopic Mass:612.171
  • Complexity:1040
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:123A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:4
  • 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: AAADceB7uQAGAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgBUAAAHwIQAAAADy7BmC4yxoLABACI AiVSUACCCAAlJwAIiIGPbsgOZjrF97uVMShk1BHY6Ye+y9CfjAABIAICEAAYAAJABAQgAAAAAAAA AA==
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