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86819-20-7 | butanedioic acid, mono[2-(dimethylamino)-1-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]ethyl] ester
CAS No: 86819-20-7 Catalog No: AG004MHU MDL No:
Product Description
Catalog Number:
AG004MHU
Chemical Name:
butanedioic acid, mono[2-(dimethylamino)-1-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]ethyl] ester
CAS Number:
86819-20-7
Molecular Formula:
C24H30NO6-
Molecular Weight:
428.4981
IUPAC Name:
4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoate
InChI:
InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)/p-1
InChI Key:
FFYNAVGJSYHHFO-UHFFFAOYSA-M
SMILES:
COc1cccc(c1)CCc1ccccc1OCC(OC(=O)CCC(=O)[O-])CN(C)C
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.207g/mol
Formal Charge:
-1
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
428.505g/mol
Monoisotopic Mass:
428.207g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
88.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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