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888498-14-4 | 1(3H)-Isobenzofuranone, 3-[5-(1,1-dimethylethyl)-2-furanyl]-6-iodo-
CAS No: 888498-14-4 Catalog No: AG004BKR MDL No:
Product Description
Catalog Number:
AG004BKR
Chemical Name:
1(3H)-Isobenzofuranone, 3-[5-(1,1-dimethylethyl)-2-furanyl]-6-iodo-
CAS Number:
888498-14-4
Molecular Formula:
C16H15IO3
Molecular Weight:
382.1930
IUPAC Name:
3-(5-tert-butylfuran-2-yl)-6-iodo-3H-2-benzofuran-1-one
InChI:
InChI=1S/C16H15IO3/c1-16(2,3)13-7-6-12(19-13)14-10-5-4-9(17)8-11(10)15(18)20-14/h4-8,14H,1-3H3
InChI Key:
IJSQGVMHVQEPHW-UHFFFAOYSA-N
SMILES:
Ic1ccc2c(c1)C(=O)OC2c1ccc(o1)C(C)(C)C
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.007g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
382.197g/mol
Monoisotopic Mass:
382.007g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
39.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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