8256838 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 25 26 26 27 27 28 28 29 30 30 30 12 14 23 30 22 45 9 12 32 8 10 8 11 14 12 10 16 17 13 31 18 19 15 25 26 20 33 21 34 22 35 24 36 21 37 38 23 24 39 27 40 28 41 29 42 29 43 44 46 47 48 2 2 1 1 1 1 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 7 8 14 11 13 31 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 6.3981 7.2641 2.934 4.666 4.666 4.666 6.3981 5.5321 3.8 3.8 6.3981 5.5321 5.5321 7.2641 8.1301 2.9061 2.9061 5.5321 4.666 2 2 4.666 3.8 3.8 8.1301 8.9962 8.9962 9.8622 9.8622 2.068 6.935 4.666 2.9132 2.9132 6.069 4.666 1.4643 1.4643 3.2631 7.5932 8.9962 8.9962 10.3991 10.3991 5.203 1.758 1.531 2.378 -2.845 -2.345 2.155 3.155 -2.845 -0.845 -0.845 -1.345 -2.345 -1.345 0.155 -2.345 0.655 -1.345 -0.845 -2.8797 -0.8103 1.655 0.155 -2.3658 -1.3242 2.155 1.655 0.655 0.155 -1.345 0.655 -0.845 0.155 1.655 0.465 -3.465 -3.4996 -0.1904 1.965 -0.465 -2.6779 -1.0121 0.345 0.465 -1.965 1.275 -1.155 0.465 3.465 2.1919 1.345 1.1181 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 13 13 15 15 16 17 18 19 20 22 23 25 26 27 28 9 12 8 10 12 10 16 17 18 19 25 26 20 21 22 24 21 23 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 2021.05.07 710 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000000000000003060C1000000000000815000001E00100800000C0C81980232C682C00600A803A572540082080025220008880126FCD80D6632C6B59B94712B64D411CBF9879DC8908E20000100000040204000020000008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(E)-1-benzoyl-2-(3-hydroxy-4-methoxy-phenyl)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-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-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-(4-methoxy-3-oxidanyl-phenyl)-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-hydroxy-4-methoxy-phenyl)vinyl]-1H-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H18N2O4/c1-30-21-12-11-15(14-20(21)27)13-17(23(28)16-7-3-2-4-8-16)22-24(29)26-19-10-6-5-9-18(19)25-22/h2-14,27H,1H3,(H,26,29)/b17-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BAXCZZFIDJUGTO-GHRIWEEISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.12665706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H18N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.4 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)O 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)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.12665706 30 0 0 0 1 1 0 0 1 -1