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849674-86-8 | 4H-1-Benzopyran-4-one, 6-iodo-2-(1-methylbutoxy)-3-propyl-
CAS No: 849674-86-8 Catalog No: AG004UK3 MDL No:
Product Description
Catalog Number:
AG004UK3
Chemical Name:
4H-1-Benzopyran-4-one, 6-iodo-2-(1-methylbutoxy)-3-propyl-
CAS Number:
849674-86-8
Molecular Formula:
C17H21IO3
Molecular Weight:
400.2513
IUPAC Name:
6-iodo-2-pentan-2-yloxy-3-propylchromen-4-one
InChI:
InChI=1S/C17H21IO3/c1-4-6-11(3)20-17-13(7-5-2)16(19)14-10-12(18)8-9-15(14)21-17/h8-11H,4-7H2,1-3H3
InChI Key:
HTUXYLSVGUNMGT-UHFFFAOYSA-N
SMILES:
CCCc1c(OC(CCC)C)oc2c(c1=O)cc(cc2)I
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.054g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.256g/mol
Monoisotopic Mass:
400.054g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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