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823814-04-6 | Isoquinoline, 1,2,3,4-tetrahydro-2-(4-methoxyphenyl)-1-(phenylethynyl)-
CAS No: 823814-04-6 Catalog No: AG004X1P MDL No:
Product Description
Catalog Number:
AG004X1P
Chemical Name:
Isoquinoline, 1,2,3,4-tetrahydro-2-(4-methoxyphenyl)-1-(phenylethynyl)-
CAS Number:
823814-04-6
Molecular Formula:
C24H21NO
Molecular Weight:
339.4296
IUPAC Name:
2-(4-methoxyphenyl)-1-(2-phenylethynyl)-3,4-dihydro-1H-isoquinoline
InChI:
InChI=1S/C24H21NO/c1-26-22-14-12-21(13-15-22)25-18-17-20-9-5-6-10-23(20)24(25)16-11-19-7-3-2-4-8-19/h2-10,12-15,24H,17-18H2,1H3
InChI Key:
ZLCXOTJSWFHZDZ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)N1CCc2c(C1C#Cc1ccccc1)cccc2
Properties
Complexity:
503
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.162g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
339.438g/mol
Monoisotopic Mass:
339.162g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
12.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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