Benzoic acid, 2,2'-[(benzoyliminobis [2,1-ethanediyl (5-cyano-2-hydroxy-4-methyl-6-oxo-1,3(6H-pyridinediylazo]] bis-, di

Mainterm	Benzoic acid, 2,2'-[(benzoyliminobis [2,1-ethanediyl (5-cyano-2-hydroxy-4-methyl-6-oxo-1,3(6H-pyridinediylazo]] bis-, di
CAS Reg.No.(or other ID)	459856-74-7
Regnum

From www.fda.gov

2D Structure
CID	11491348
IUPAC Name	ethyl 2-[(2E)-2-[1-[2-[benzoyl-[2-[(5E)-3-cyano-5-[(2-ethoxycarbonylphenyl)hydrazinylidene]-4-methyl-2,6-dioxopyridin-1-yl]ethyl]amino]ethyl]-5-cyano-4-methyl-2,6-dioxopyridin-3-ylidene]hydrazinyl]benzoate
InChI	InChI=1S/C43H39N9O9/c1-5-60-42(58)29-16-10-12-18-33(29)46-48-35-26(3)31(24-44)38(54)51(40(35)56)22-20-50(37(53)28-14-8-7-9-15-28)21-23-52-39(55)32(25-45)27(4)36(41(52)57)49-47-34-19-13-11-17-30(34)43(59)61-6-2/h7-19,46-47H,5-6,20-23H2,1-4H3/b48-35+,49-36+
InChI Key	PURSCYLRYMIEAY-JDHREGKDSA-N
Canonical SMILES	CCOC(=O)C1=CC=CC=C1NN=C2C(=C(C(=O)N(C2=O)CCN(CCN3C(=O)C(=C(C(=NNC4=CC=CC=C4C(=O)OCC)C3=O)C)C#N)C(=O)C5=CC=CC=C5)C#N)C
Molecular Formula	C43H39N9O9

From Pubchem

Property Name	Property Value
Molecular Weight	825.839
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	17
Complexity	1870.0
CACTVS Substructure Key Fingerprint	A A A D c f B / / A A A A A A A A A A A A A A A A A A A A A A A A A A w Y M E C A A A A A A A B U A A A H g A Y A A A A D A j h m A Y y y I N i B A C 4 B y X y W A C y B A A k A g A Y i A E o b N g I 5 j q A t Z m W M Y h m 3 i G I 6 c e Y y C C O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = =
Topological Polar Surface Area	244.0
Monoisotopic Mass	825.287
Exact Mass	825.287
XLogP3	None
XLogP3-AA	6.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	61
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	Benzamides Carboxylic acid esters Nitriles Hydropyridines Carbonyl compounds Dicarboximides Hydrocarbon derivatives N-substituted carboxylic acid imides Hydrazones Benzoyl derivatives Phenylhydrazines Vinylogous amides Organic oxides Azacyclic compounds Tertiary carboxylic acid amides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzoate ester - Benzamide - Benzoyl - Phenylhydrazine - Hydropyridine - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrazone - Carbonitrile - Nitrile - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Cyanide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

General Information