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922190-50-9 | 1H-Isoindole-1,3(2H)-dione, 2-[4-(3,4,5-trimethoxyphenyl)-3-butyn-1-yl]-
CAS No: 922190-50-9 Catalog No: AG006F19 MDL No:
Product Description
Catalog Number:
AG006F19
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 2-[4-(3,4,5-trimethoxyphenyl)-3-butyn-1-yl]-
CAS Number:
922190-50-9
Molecular Formula:
C21H19NO5
Molecular Weight:
365.3793
IUPAC Name:
2-[4-(3,4,5-trimethoxyphenyl)but-3-ynyl]isoindole-1,3-dione
InChI:
InChI=1S/C21H19NO5/c1-25-17-12-14(13-18(26-2)19(17)27-3)8-6-7-11-22-20(23)15-9-4-5-10-16(15)21(22)24/h4-5,9-10,12-13H,7,11H2,1-3H3
InChI Key:
QYCHQKONSFKLAN-UHFFFAOYSA-N
SMILES:
COc1cc(C#CCCN2C(=O)c3c(C2=O)cccc3)cc(c1OC)OC
Properties
Complexity:
583
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
365.126g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
365.385g/mol
Monoisotopic Mass:
365.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
65.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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