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20339-55-3 | Propanenitrile, 3-[[2-(benzoyloxy)ethyl][4-[2-(2-chloro-4-nitrophenyl)diazenyl]-3-methylphenyl]amino]-
CAS No: 20339-55-3 Catalog No: AG0028UM MDL No:
Product Description
Catalog Number:
AG0028UM
Chemical Name:
Propanenitrile, 3-[[2-(benzoyloxy)ethyl][4-[2-(2-chloro-4-nitrophenyl)diazenyl]-3-methylphenyl]amino]-
CAS Number:
20339-55-3
Molecular Formula:
C25H22ClN5O4
Molecular Weight:
491.9263
IUPAC Name:
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)-3-methylanilino]ethyl benzoate
InChI:
InChI=1S/C25H22ClN5O4/c1-18-16-20(8-10-23(18)28-29-24-11-9-21(31(33)34)17-22(24)26)30(13-5-12-27)14-15-35-25(32)19-6-3-2-4-7-19/h2-4,6-11,16-17H,5,13-15H2,1H3
InChI Key:
WHPIKYRFNMHMKN-UHFFFAOYSA-N
SMILES:
N#CCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CCOC(=O)c1ccccc1
EC Number:
243-745-9
Properties
Complexity:
776
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
491.136g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
491.932g/mol
Monoisotopic Mass:
491.136g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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