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87365-05-7 | ethyl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenyl-propanoate
CAS No: 87365-05-7 Catalog No: AG004KOX MDL No:
Product Description
Catalog Number:
AG004KOX
Chemical Name:
ethyl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenyl-propanoate
CAS Number:
87365-05-7
Molecular Formula:
C21H19NO3
Molecular Weight:
333.3805
IUPAC Name:
ethyl 2-(isoquinolin-1-ylmethyl)-3-oxo-3-phenylpropanoate
InChI:
InChI=1S/C21H19NO3/c1-2-25-21(24)18(20(23)16-9-4-3-5-10-16)14-19-17-11-7-6-8-15(17)12-13-22-19/h3-13,18H,2,14H2,1H3
InChI Key:
UUCHXAJWPLAXBQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)c1ccccc1)Cc1nccc2c1cccc2
NSC Number:
115803
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.136g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.387g/mol
Monoisotopic Mass:
333.136g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
56.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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