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2D Structure
Also known as:
Molecular Formula
C23H17BrIN3O3
Molecular Weight
590.2  g/mol
InChI Key
ZQKHBYNWPBMKLI-IDWBWBNWSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[(2E,4E)-1-[2-[(4-bromo-5-iodofuran-2-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
2.1.2 InChI
InChI=1S/C23H17BrIN3O3/c24-19-14-18(31-21(19)25)15-26-28-23(30)20(13-7-10-16-8-3-1-4-9-16)27-22(29)17-11-5-2-6-12-17/h1-15H,(H,27,29)(H,28,30)/b10-7+,20-13+,26-15?
2.1.3 InChI Key
ZQKHBYNWPBMKLI-IDWBWBNWSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)C=CC=C(C(=O)NN=CC2=CC(=C(O2)I)Br)NC(=O)C3=CC=CC=C3
2.1.5 Isomeric SMILES
C1=CC=C(C=C1)/C=C/C=C(\C(=O)NN=CC2=CC(=C(O2)I)Br)/NC(=O)C3=CC=CC=C3
2.2 Create Date
2005-07-12
3 Chemical and Physical Properties
Molecular Weight 590.2 g/mol
Molecular Formula C23H17BrIN3O3
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass588.94980 g/mol
Monoisotopic Mass588.94980 g/mol
Topological Polar Surface Area83.7 A^2
Heavy Atom Count31
Formal Charge0
Complexity700
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count1
Covalently Bonded Unit Count1