8256867 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 52 53 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 25 26 26 27 27 28 28 28 29 29 30 30 31 17 22 12 13 8 12 33 7 9 7 10 13 12 9 18 19 11 32 15 16 14 26 27 20 34 21 35 20 21 24 36 25 37 38 39 23 40 41 28 42 43 25 44 45 29 46 30 47 48 49 50 31 51 31 52 53 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 6 7 13 10 11 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 52 53 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 4.666 3.8 2.9061 2.9061 4.666 3.8 2.934 2.068 2 2 8.1301 8.9962 2.068 8.9962 9.8622 9.8622 6.935 4.666 6.069 4.666 2.9132 2.9132 4.666 3.2631 3.5446 3.146 1.4574 1.8559 1.4643 1.4643 7.5932 8.9962 2.688 2.068 1.448 8.9962 10.3991 10.3991 1.56 -3.44 -2.94 -3.44 -1.44 -1.44 -1.94 -2.94 -1.94 -0.44 0.06 -2.94 -1.94 -1.44 1.06 -0.44 1.06 -3.4747 -1.4053 1.56 0.06 2.56 3.06 -2.9608 -1.9192 -0.44 -1.94 4.06 0.06 -1.44 -0.44 -0.13 -4.06 1.37 -1.06 -4.0946 -0.7854 2.18 -0.25 2.4523 3.1426 3.1677 2.4774 -3.2729 -1.6071 -0.13 -2.56 4.06 4.68 4.06 0.68 -1.75 -0.13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 8 8 9 11 11 14 14 15 16 17 17 18 19 24 26 27 29 30 8 12 7 9 12 9 18 19 15 16 26 27 20 21 20 21 24 25 25 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 699 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003060C1000000000000815000001E00100000000C0CA1980232C682C00400A803A5725400820800252200088801267CD80C6632C4B59B963928E4D411C8E9879DC8808E20000000000000204000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-1-benzoyl-2-(4-propoxyphenyl)vinyl]-1H-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-3-oxo-3-phenyl-1-(4-propoxyphenyl)prop-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>)-3-oxo-3-phenyl-1-(4-propoxyphenyl)prop-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)-3-oxo-3-phenyl-1-(4-propoxyphenyl)prop-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)-3-oxidanylidene-3-phenyl-1-(4-propoxyphenyl)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-(4-propoxyphenyl)vinyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H22N2O3/c1-2-16-31-20-14-12-18(13-15-20)17-21(25(29)19-8-4-3-5-9-19)24-26(30)28-23-11-7-6-10-22(23)27-24/h3-15,17H,2,16H2,1H3,(H,28,30)/b21-17+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AOZGYLDVJCBKIH-HEHNFIMWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=CC=C(C=C1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=CC=C(C=C1)/C=C(\C2=NC3=CC=CC=C3NC2=O)/C(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.16304257 31 0 0 0 1 1 0 0 1 -1