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28598-08-5 | 2-Propen-1-one, 1-(hexahydro-1(2H)-azocinyl)-3-(3,4,5-trimethoxyphenyl)-
CAS No: 28598-08-5 Catalog No: AG002VSC MDL No:
Product Description
Catalog Number:
AG002VSC
Chemical Name:
2-Propen-1-one, 1-(hexahydro-1(2H)-azocinyl)-3-(3,4,5-trimethoxyphenyl)-
CAS Number:
28598-08-5
Molecular Formula:
C19H27NO4
Molecular Weight:
333.4220
IUPAC Name:
(E)-1-(azocan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
InChI:
InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+
InChI Key:
MDGVCMGGLSOVIQ-MDZDMXLPSA-N
SMILES:
COc1cc(C=CC(=O)N2CCCCCCC2)cc(c1OC)OC
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
333.194g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.428g/mol
Monoisotopic Mass:
333.194g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
48A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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