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Acetamide,N-[4-(2-cyano-2-phenylethenyl)phenyl]- structure
Acetamide,N-[4-(2-cyano-2-phenylethenyl)phenyl]- structure

Acetamide,N-[4-(2-cyano-2-phenylethenyl)phenyl]-

Iupac Name:[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CAS No.: 57817-89-7
Molecular Weight:804.88
Modify Date.: 2022-04-17 15:50
1. Names and Identifiers
1.1 Name
Acetamide,N-[4-(2-cyano-2-phenylethenyl)phenyl]-
1.2 Synonyms

AC1L6EJY Acetanilide,4'-(b-cyanostyryl)- (8CI) AIDS159914 AKOS001094381 MCULE-4161989383 N-(4-(2-Cyano-2-phenylvinyl)phenyl)acetamide n-[4-(2-cyano-2-phenyleth-1-en-1-yl)phenyl]acetamide n-[4-(2-cyano-2-phenylethenyl)phenyl]acetamide N-[4-[(Z)-2-cyano-2-phenyl-vinyl]phenyl]acetamide NCIOPEN2_002301 NSC 56078 NSC 638629 NSC56078 NSC638629 SR-01000068148 SR-01000068148-1 Z85957367 ZINC13129843

1.3 CAS No.
57817-89-7
1.4 CID
442089
1.5 Molecular Formula
C21H28ClNO2 (isomer)
1.6 Inchi
InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
1.7 InChkey
UEDUENGHJMELGK-HYDKPPNVSA-N
1.8 Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
1.9 Isomers Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
2. Properties
3.1 Melting point
198°C
3.1 Refractive index
-39.3 ° (C=6, H2O)
3.1 Flash Point
201.8°C
3.1 Precise Quality
804.37800
3.1 PSA
294.98000
3.1 logP
-2.93810
3. Safety and Handling
4.1 Risk Statements
22-24/25
4.1 Safety Statements
S22;S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
NZ8175000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 804.88g/mol
  • Molecular Formula: C21H28ClNO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: -1.2
  • Exact Mass: 804.37796506
  • Monoisotopic Mass: 804.37796506
  • Complexity: 1450
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 11
  • Hydrogen Bond Acceptor Count: 18
  • Topological Polar Surface Area: 295
  • Heavy Atom Count: 56
  • Defined Atom Stereocenter Count: 21
  • 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: AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aNECBgAAAADAAAAAGgAACAAAD1SwgAMCCAAABgCIAgDSCAAAAAAgAAAAAAEAAAgRFBIAIQAiQAAFgAAHIAHI6PyPgAAAAAAAAADAAAYAACAAAYAAAAAAAA==
6. Question & Answer
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8. Realated Product Infomation