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778577-62-1 | Isoquinoline, 1,2,3,4-tetrahydro-1-[(4-methoxyphenyl)ethynyl]-2-phenyl-
CAS No: 778577-62-1 Catalog No: AG008O89 MDL No:
Product Description
Catalog Number:
AG008O89
Chemical Name:
Isoquinoline, 1,2,3,4-tetrahydro-1-[(4-methoxyphenyl)ethynyl]-2-phenyl-
CAS Number:
778577-62-1
Molecular Formula:
C24H21NO
Molecular Weight:
339.4296
IUPAC Name:
1-[2-(4-methoxyphenyl)ethynyl]-2-phenyl-3,4-dihydro-1H-isoquinoline
InChI:
InChI=1S/C24H21NO/c1-26-22-14-11-19(12-15-22)13-16-24-23-10-6-5-7-20(23)17-18-25(24)21-8-3-2-4-9-21/h2-12,14-15,24H,17-18H2,1H3
InChI Key:
IIOWOABFCJAWSF-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C#CC1N(CCc2c1cccc2)c1ccccc1
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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