1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate

2.1.2 InChI

InChI=1S/C23H16N2O7/c26-22(14-5-7-18-20(9-14)30-12-28-18)25-24-11-16-3-1-2-4-17(16)32-23(27)15-6-8-19-21(10-15)31-13-29-19/h1-11H,12-13H2,(H,25,26)

2.1.3 InChI Key

PBJJYEATSAQQGF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1OC2=C(O1)C=C(C=C2)C(=O)NN=CC3=CC=CC=C3OC(=O)C4=CC5=C(C=C4)OCO5

2.2 Create Date

2005-07-10

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₁₆N₂O₇
Molecular Weight	432.4 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	432.09575085 g/mol
Monoisotopic Mass	432.09575085 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	717
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

[2-[(1,3-Benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate