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181073-31-4 | 1(2H)-Isoquinolinone, 3,4-dihydro-2-(1-oxopentyl)-6-(phenylmethoxy)-
CAS No: 181073-31-4 Catalog No: AG0022NG MDL No:
Product Description
Catalog Number:
AG0022NG
Chemical Name:
1(2H)-Isoquinolinone, 3,4-dihydro-2-(1-oxopentyl)-6-(phenylmethoxy)-
CAS Number:
181073-31-4
Molecular Formula:
C21H23NO3
Molecular Weight:
337.4122
IUPAC Name:
2-pentanoyl-6-phenylmethoxy-3,4-dihydroisoquinolin-1-one
InChI:
InChI=1S/C21H23NO3/c1-2-3-9-20(23)22-13-12-17-14-18(10-11-19(17)21(22)24)25-15-16-7-5-4-6-8-16/h4-8,10-11,14H,2-3,9,12-13,15H2,1H3
InChI Key:
BFXKTPOSKUPDAK-UHFFFAOYSA-N
SMILES:
CCCCC(=O)N1CCc2c(C1=O)ccc(c2)OCc1ccccc1
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.168g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
337.419g/mol
Monoisotopic Mass:
337.168g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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