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20146-14-9 | Carbonic acid, 1-[4-(benzyloxy)-3-bromophenethyl]-3,4-dihydro-6-methoxy-7-isoquinolyl ethyl ester (8CI)
CAS No: 20146-14-9 Catalog No: AG002DFB MDL No:
Product Description
Catalog Number:
AG002DFB
Chemical Name:
Carbonic acid, 1-[4-(benzyloxy)-3-bromophenethyl]-3,4-dihydro-6-methoxy-7-isoquinolyl ethyl ester (8CI)
CAS Number:
20146-14-9
Molecular Formula:
C28H28BrNO5
Molecular Weight:
538.4296
IUPAC Name:
[1-[2-(3-bromo-4-phenylmethoxyphenyl)ethyl]-6-methoxy-3,4-dihydroisoquinolin-7-yl] ethyl carbonate
InChI:
InChI=1S/C28H28BrNO5/c1-3-33-28(31)35-27-17-22-21(16-26(27)32-2)13-14-30-24(22)11-9-19-10-12-25(23(29)15-19)34-18-20-7-5-4-6-8-20/h4-8,10,12,15-17H,3,9,11,13-14,18H2,1-2H3
InChI Key:
FOUJWDHJWFDZEF-UHFFFAOYSA-N
SMILES:
CCOC(=O)Oc1cc2C(=NCCc2cc1OC)CCc1ccc(c(c1)Br)OCc1ccccc1
Properties
Complexity:
697
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
537.115g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
538.438g/mol
Monoisotopic Mass:
537.115g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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