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89645-38-5 | 2-Propenoic acid, 3-[2-(benzoyloxy)-3-indolizinyl]-2-cyano-, ethyl ester
CAS No: 89645-38-5 Catalog No: AG003VW1 MDL No:
Product Description
Catalog Number:
AG003VW1
Chemical Name:
2-Propenoic acid, 3-[2-(benzoyloxy)-3-indolizinyl]-2-cyano-, ethyl ester
CAS Number:
89645-38-5
Molecular Formula:
C21H16N2O4
Molecular Weight:
360.3627
IUPAC Name:
[3-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)indolizin-2-yl] benzoate
InChI:
InChI=1S/C21H16N2O4/c1-2-26-20(24)16(14-22)12-18-19(13-17-10-6-7-11-23(17)18)27-21(25)15-8-4-3-5-9-15/h3-13H,2H2,1H3
InChI Key:
OHRUAWNMJIDVTA-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=Cc1c(OC(=O)c2ccccc2)cc2n1cccc2)C#N
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.111g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.369g/mol
Monoisotopic Mass:
360.111g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.5
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