lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide

C128H124Cl3F2K2LiN7O24PSn — CID 158169634

IUPAClithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide
SMILESCCOC(=O)/C=C/c1cccc(CC(=O)c2ccc(C)cc2)c1.CCOC(=O)/C=C/c1cccc(N)c1.CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(C(=O)Cc2cccc(/C=C/C(=O)Nc3ccc(F)cc3N)c2)cc1.Cc1ccc(C(=O)Cc2cccc(/C=C/C(=O)O)c2)cc1.Cc1ccc(C(=O)Cl)cc1.Cl[Sn]Cl.Nc1ccc(F)cc1N.O=CO[O-].O=Cc1cccc([N+](=O)[O-])c1.[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C24H21FN2O2.C22H21O2P.C20H20O3.C18H16O3.C11H11NO4.C11H13NO2.C8H7ClO.C7H5NO3.C6H7FN2.CH2O3.2ClH.2K.Li.H2O.Sn.H/c1-16-5-8-19(9-6-16)23(28)14-18-4-2-3-17(13-18)7-12-24(29)27-22-11-10-20(25)15-21(22)26;1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-23-20(22)12-9-16-5-4-6-17(13-16)14-19(21)18-10-7-15(2)8-11-18;1-13-5-8-16(9-6-13)17(19)12-15-4-2-3-14(11-15)7-10-18(20)21;1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15;1-2-14-11(13)7-6-9-4-3-5-10(12)8-9;1-6-2-4-7(5-3-6)8(9)10;9-5-6-2-1-3-7(4-6)8(10)11;7-4-1-2-5(8)6(9)3-4;2-1-4-3;;;;;;;;/h2-13,15H,14,26H2,1H3,(H,27,29);3-18H,2H2,1H3;4-13H,3,14H2,1-2H3;2-11H,12H2,1H3,(H,20,21);3-8H,2H2,1H3;3-8H,2,12H2,1H3;2-5H,1H3;1-5H;1-3H,8-9H2;1,3H;2*1H;;;;1H2;;/q;;;;;;;;;;;;3*+1;;+2;-1/p-4/b12-7+;;12-9+;10-7+;2*7-6+;;;;;;;;;;;;
InChIKeyBBNPTJVMEPSXFB-BAQXUGPWSA-J
MW2523.60 g/mol
LogP14.82
Rot. Bonds33

About lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide

lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide (PubChem CID 158169634) has the molecular formula C128H124Cl3F2K2LiN7O24PSn and a molecular weight of 2523.60 g/mol. Its IUPAC name is lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide.

Molecular Properties

Compound Namelithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide
PubChem CID158169634
Molecular FormulaC128H124Cl3F2K2LiN7O24PSn
Molecular Weight2523.60 g/mol
Exact Mass2521.59
IUPAC Namelithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide
SMILESCCOC(=O)/C=C/c1cccc(CC(=O)c2ccc(C)cc2)c1.CCOC(=O)/C=C/c1cccc(N)c1.CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(C(=O)Cc2cccc(/C=C/C(=O)Nc3ccc(F)cc3N)c2)cc1.Cc1ccc(C(=O)Cc2cccc(/C=C/C(=O)O)c2)cc1.Cc1ccc(C(=O)Cl)cc1.Cl[Sn]Cl.Nc1ccc(F)cc1N.O=CO[O-].O=Cc1cccc([N+](=O)[O-])c1.[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C24H21FN2O2.C22H21O2P.C20H20O3.C18H16O3.C11H11NO4.C11H13NO2.C8H7ClO.C7H5NO3.C6H7FN2.CH2O3.2ClH.2K.Li.H2O.Sn.H/c1-16-5-8-19(9-6-16)23(28)14-18-4-2-3-17(13-18)7-12-24(29)27-22-11-10-20(25)15-21(22)26;1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-23-20(22)12-9-16-5-4-6-17(13-16)14-19(21)18-10-7-15(2)8-11-18;1-13-5-8-16(9-6-13)17(19)12-15-4-2-3-14(11-15)7-10-18(20)21;1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15;1-2-14-11(13)7-6-9-4-3-5-10(12)8-9;1-6-2-4-7(5-3-6)8(9)10;9-5-6-2-1-3-7(4-6)8(10)11;7-4-1-2-5(8)6(9)3-4;2-1-4-3;;;;;;;;/h2-13,15H,14,26H2,1H3,(H,27,29);3-18H,2H2,1H3;4-13H,3,14H2,1-2H3;2-11H,12H2,1H3,(H,20,21);3-8H,2H2,1H3;3-8H,2,12H2,1H3;2-5H,1H3;1-5H;1-3H,8-9H2;1,3H;2*1H;;;;1H2;;/q;;;;;;;;;;;;3*+1;;+2;-1/p-4/b12-7+;;12-9+;10-7+;2*7-6+;;;;;;;;;;;;
InChIKeyBBNPTJVMEPSXFB-BAQXUGPWSA-J
XLogP14.82
TPSA526.67 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds33
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002523.60
LogP ≤ 514.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide?
The IUPAC name of lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide (CID 158169634) is lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide.
What is the SMILES notation for lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide?
The canonical SMILES for lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide is CCOC(=O)/C=C/c1cccc(CC(=O)c2ccc(C)cc2)c1.CCOC(=O)/C=C/c1cccc(N)c1.CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1.CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(C(=O)Cc2cccc(/C=C/C(=O)Nc3ccc(F)cc3N)c2)cc1.Cc1ccc(C(=O)Cc2cccc(/C=C/C(=O)O)c2)cc1.Cc1ccc(C(=O)Cl)cc1.Cl[Sn]Cl.Nc1ccc(F)cc1N.O=CO[O-].O=Cc1cccc([N+](=O)[O-])c1.[H-].[K+].[K+].[Li+].[OH-].
What is the InChIKey of lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide?
The InChIKey is BBNPTJVMEPSXFB-BAQXUGPWSA-J. The full InChI is InChI=1S/C24H21FN2O2.C22H21O2P.C20H20O3.C18H16O3.C11H11NO4.C11H13NO2.C8H7ClO.C7H5NO3.C6H7FN2.CH2O3.2ClH.2K.Li.H2O.Sn.H/c1-16-5-8-19(9-6-16)23(28)14-18-4-2-3-17(13-18)7-12-24(29)27-22-11-10-20(25)15-21(22)26;1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-23-20(22)12-9-16-5-4-6-17(13-16)14-19(21)18-10-7-15(2)8-11-18;1-13-5-8-16(9-6-13)17(19)12-15-4-2-3-14(11-15)7-10-18(20)21;1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15;1-2-14-11(13)7-6-9-4-3-5-10(12)8-9;1-6-2-4-7(5-3-6)8(9)10;9-5-6-2-1-3-7(4-6)8(10)11;7-4-1-2-5(8)6(9)3-4;2-1-4-3;;;;;;;;/h2-13,15H,14,26H2,1H3,(H,27,29);3-18H,2H2,1H3;4-13H,3,14H2,1-2H3;2-11H,12H2,1H3,(H,20,21);3-8H,2H2,1H3;3-8H,2,12H2,1H3;2-5H,1H3;1-5H;1-3H,8-9H2;1,3H;2*1H;;;;1H2;;/q;;;;;;;;;;;;3*+1;;+2;-1/p-4/b12-7+;;12-9+;10-7+;2*7-6+;;;;;;;;;;;;.
What are the key properties of lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide?
lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide has a molecular weight of 2523.60 g/mol, XLogP of 14.82, 33 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;dipotassium;(E)-N-(2-amino-4-fluorophenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enamide;dichlorotin;ethyl (E)-3-(3-aminophenyl)prop-2-enoate;ethyl (E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoate;ethyl (E)-3-(3-nitrophenyl)prop-2-enoate;ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;4-fluorobenzene-1,2-diamine;hydride;4-methylbenzoyl chloride;(E)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;3-nitrobenzaldehyde;oxido formate;hydroxide is sourced from PubChem (CID 158169634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).