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307952-85-8 | Benzoic acid, 5-iodo-2-[(1-oxo-3-phenyl-2-propen-1-yl)oxy]-, methyl ester
CAS No: 307952-85-8 Catalog No: AG0031AC MDL No:
Product Description
Catalog Number:
AG0031AC
Chemical Name:
Benzoic acid, 5-iodo-2-[(1-oxo-3-phenyl-2-propen-1-yl)oxy]-, methyl ester
CAS Number:
307952-85-8
Molecular Formula:
C17H13IO4
Molecular Weight:
408.1872
IUPAC Name:
methyl 5-iodo-2-(3-phenylprop-2-enoyloxy)benzoate
InChI:
InChI=1S/C17H13IO4/c1-21-17(20)14-11-13(18)8-9-15(14)22-16(19)10-7-12-5-3-2-4-6-12/h2-11H,1H3
InChI Key:
NJCFECUOBXOPHR-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(I)ccc1OC(=O)C=Cc1ccccc1
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.986g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
408.191g/mol
Monoisotopic Mass:
407.986g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.3
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