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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:2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
CAS No.: 90098-04-7
Molecular Weight:370.7864
Modify Date.: 2022-02-11 20:06
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.
90098-04-7
1.4 CID
5042
1.5 Molecular Formula
C21H28ClNO2 (isomer)
1.6 Inchi
InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)
1.7 InChkey
ALLWOAVDORUJLA-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl
1.9 Isomers Smiles
C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl
2. Properties
3.1 Melting point
290°C(dec.)(lit.)
3.1 Refractive index
1.634
3.1 Flash Point
201.8°C
3.1 Vapour pressure
2.83E-20mmHg at 25°C
3.1 PSA
99.26000
3.1 logP
2.99810
3. Safety and Handling
4.1 WGK Germany
3
4.1 RTECS
VC2518500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 370.7864g/mol
  • Molecular Formula: C21H28ClNO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.4
  • Exact Mass: 370.0720347
  • Monoisotopic Mass: 370.0720347
  • Complexity: 598
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 95.5
  • Heavy Atom Count: 26
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgIQCAAADCrBmCQwyILAAgCIAiXSWACCAAAlBwAIiIGIZsgKIDLBl7GEYQhklgDYyYeYyLCOBAAAAAACAAAIAAAAAAQAAAAAAAAAAA==
7. Realated Product Infomation