53257379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 15 17 20 8 13 21 22 23 9 10 11 12 14 15 16 24 25 26 13 21 19 27 28 29 17 18 30 20 20 31 22 23 1 1 1 1 1 3 3 3 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 4 9 10 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2 2 3.732 3.423 6.9432 2.5 5.9641 3.732 4.732 3.732 2.781 5.0411 4.232 5.3198 2.866 4.5981 2.866 4.5981 4.232 3.732 5.9921 3.366 5.0981 2.5894 2.1913 2.9726 4.8182 5.6843 5.8214 5.135 5.135 -0.7694 -2.7694 -3.7694 1.1816 1.7997 3.7694 3.7694 0.2306 0.2306 -0.7694 -0.0784 1.1816 1.7694 -0.5784 -1.2694 -1.2694 -2.2694 -2.2694 2.7694 -2.7694 1.4906 3.2694 3.2694 0.5112 -0.27 -0.6681 -0.9429 -1.08 -0.214 -0.9594 -2.5794 3 8 8 8 8 8 8 8 10 10 15 16 17 18 11 15 16 17 18 20 20 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 726 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B2000060000000000000000000000000100000000300000000000000000010000001E02000000000C46819820320080000400900620420000220800202500088A40000A8808A62281321882300024C00108A80780C0E00E84000020008100040800004001020008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)-2-furylidene]propanedinitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)-2-furanylidene]propanedinitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)furan-2-ylidene]propanedinitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)furan-2-ylidene]propanedinitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-4,5-dimethyl-5-[2,3,4-tris(chloranyl)phenyl]furan-2-ylidene]propanedinitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)-2-furylidene]malononitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H8Cl3N3O/c1-8-10(7-22)15(9(5-20)6-21)23-16(8,2)11-3-4-12(17)14(19)13(11)18/h3-4H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OIYJHRIBRIFELV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.973295 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H8Cl3N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=C(C#N)C#N)OC1(C)C2=C(C(=C(C=C2)Cl)Cl)Cl)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=C(C#N)C#N)OC1(C)C2=C(C(=C(C=C2)Cl)Cl)Cl)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.973295 23 1 0 1 0 0 0 0 1 -1