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182800-53-9 | 1,3(2H,4H)-Isoquinolinedione, 2-[2,6-bis(1-methylethyl)phenyl]-
CAS No: 182800-53-9 Catalog No: AG002457 MDL No:
Product Description
Catalog Number:
AG002457
Chemical Name:
1,3(2H,4H)-Isoquinolinedione, 2-[2,6-bis(1-methylethyl)phenyl]-
CAS Number:
182800-53-9
Molecular Formula:
C21H23NO2
Molecular Weight:
321.4128
IUPAC Name:
2-[2,6-di(propan-2-yl)phenyl]-4H-isoquinoline-1,3-dione
InChI:
InChI=1S/C21H23NO2/c1-13(2)16-10-7-11-17(14(3)4)20(16)22-19(23)12-15-8-5-6-9-18(15)21(22)24/h5-11,13-14H,12H2,1-4H3
InChI Key:
AEDIHQHGAMNRLZ-UHFFFAOYSA-N
SMILES:
CC(c1cccc(c1N1C(=O)Cc2c(C1=O)cccc2)C(C)C)C
Properties
Complexity:
468
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.173g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.42g/mol
Monoisotopic Mass:
321.173g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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