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94861-76-4 | Diethyl 2-(3,5-diiodo-4-(4-methoxyphenoxy)benzyl)malonate
CAS No: 94861-76-4 Catalog No: AG00IIML MDL No:
Product Description
Catalog Number:
AG00IIML
Chemical Name:
Diethyl 2-(3,5-diiodo-4-(4-methoxyphenoxy)benzyl)malonate
CAS Number:
94861-76-4
Molecular Formula:
C21H22I2O6
Molecular Weight:
624.2047
IUPAC Name:
diethyl 2-[[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]methyl]propanedioate
InChI:
InChI=1S/C21H22I2O6/c1-4-27-20(24)16(21(25)28-5-2)10-13-11-17(22)19(18(23)12-13)29-15-8-6-14(26-3)7-9-15/h6-9,11-12,16H,4-5,10H2,1-3H3
InChI Key:
OJVCQVQZENDYOD-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)OCC)Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)OC
Properties
Complexity:
493
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
623.951g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
624.21g/mol
Monoisotopic Mass:
623.951g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
71.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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