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1225349-42-7 | 1,3-Dioxane, 5-[5-iodo-6-(phenylmethoxy)-2-naphthalenyl]-2,2-dimethyl-5-nitro-
CAS No: 1225349-42-7 Catalog No: AG0017EJ MDL No:MFCD23135340
Product Description
Catalog Number:
AG0017EJ
Chemical Name:
1,3-Dioxane, 5-[5-iodo-6-(phenylmethoxy)-2-naphthalenyl]-2,2-dimethyl-5-nitro-
CAS Number:
1225349-42-7
Molecular Formula:
C23H22INO5
Molecular Weight:
519.3289
MDL Number:
MFCD23135340
IUPAC Name:
5-(5-iodo-6-phenylmethoxynaphthalen-2-yl)-2,2-dimethyl-5-nitro-1,3-dioxane
InChI:
InChI=1S/C23H22INO5/c1-22(2)29-14-23(15-30-22,25(26)27)18-9-10-19-17(12-18)8-11-20(21(19)24)28-13-16-6-4-3-5-7-16/h3-12H,13-15H2,1-2H3
InChI Key:
QPPLQJQIHCDCLP-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)C1(COC(OC1)(C)C)c1ccc2c(c1)ccc(c2I)OCc1ccccc1
Properties
Complexity:
593
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
519.054g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
519.335g/mol
Monoisotopic Mass:
519.054g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
73.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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