8256765 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 25 25 26 26 27 27 28 28 29 30 30 30 31 31 31 20 30 21 31 13 14 9 13 33 8 10 8 11 14 13 10 17 18 12 32 16 19 15 25 26 20 34 23 35 24 37 22 36 21 22 38 24 39 40 27 41 28 42 29 43 29 44 45 46 47 48 49 50 51 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 7 8 14 11 12 32 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 4.666 2.934 6.3981 7.2641 4.666 4.666 6.3981 5.5321 3.8 3.8 6.3981 5.5321 5.5321 7.2641 8.1301 5.5321 2.9061 2.9061 4.666 4.666 3.8 3.8 2 2 8.1301 8.9962 8.9962 9.8622 9.8622 5.5321 2.934 6.935 4.666 6.069 2.9132 4.666 2.9132 3.2631 1.4643 1.4643 7.5932 8.9962 8.9962 10.3991 10.3991 5.8421 6.069 5.2221 3.554 2.934 2.314 3.06 2.06 -2.94 -2.44 -2.94 -0.94 -0.94 -1.44 -2.44 -1.44 0.06 0.56 -2.44 -1.44 -0.94 1.56 -2.9747 -0.9053 0.06 2.06 1.56 0.56 -2.4608 -1.4192 0.06 -1.44 0.56 -0.94 0.06 3.56 3.06 0.37 -3.56 1.87 -3.5946 -0.56 -0.2854 0.25 -2.7729 -1.1071 0.37 -2.06 1.18 -1.25 0.37 3.0231 3.87 4.0969 3.06 3.68 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 9 9 10 12 12 15 15 16 17 18 19 20 21 23 25 26 27 28 9 13 8 10 13 10 17 18 16 19 25 26 20 23 24 22 21 22 24 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 725 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000000000000003060C1000000000000815000001E00100000000C0C81980232C682C00400A803A572540082080025220008880126FCD80D6632C4B59B94312A64D411CAE9879DC8908E20000100000040204000020000008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-1-benzoyl-2-(3,4-dimethoxyphenyl)vinyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(<I>E</I>)-1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1<I>H</I>-quinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-1-(3,4-dimethoxyphenyl)-3-oxidanylidene-3-phenyl-prop-1-en-2-yl]-1H-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-1-benzoyl-2-(3,4-dimethoxyphenyl)vinyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H20N2O4/c1-30-21-13-12-16(15-22(21)31-2)14-18(24(28)17-8-4-3-5-9-17)23-25(29)27-20-11-7-6-10-19(20)26-23/h3-15H,1-2H3,(H,27,29)/b18-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JWTHFSCELBOZLV-NBVRZTHBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.14230712 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H20N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)/C=C(\C2=NC3=CC=CC=C3NC2=O)/C(=O)C4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.14230712 31 0 0 0 1 1 0 0 1 -1