70128660 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 17 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 33 34 34 34 35 37 37 38 39 39 39 40 40 40 41 42 42 43 43 45 45 46 46 47 47 48 48 17 18 25 35 41 38 85 36 44 86 49 87 26 39 40 10 11 13 12 14 17 50 51 15 16 19 20 21 22 23 52 24 53 54 55 23 24 29 58 30 59 27 56 28 57 60 61 26 62 63 64 65 31 66 31 67 32 68 32 69 70 71 35 36 38 36 37 41 42 45 46 43 72 73 74 75 76 77 78 44 79 44 80 47 81 48 82 49 83 49 84 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 11 13 10 14 12 2 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 2.8996 4.6316 3.5301 1.7817 3.5301 0 7.8602 2.8996 3.7656 4.6316 3.7656 4.6316 2.8996 5.4976 3.7656 5.4976 2.8996 4.6316 2.0335 2.8996 6.3637 5.4976 3.7656 5.4976 3.7656 3.7656 7.2297 6.3637 1.1675 2.0335 7.2297 1.1675 2.6641 4.3961 2.6641 3.5301 5.2622 1.7702 2.8996 2.0335 4.3961 1.7702 0.8641 0.8641 5.2622 6.1282 6.1282 6.9942 6.9942 4.3762 3.9776 3.2286 6.0346 2.289 2.6875 6.3637 4.9607 2.0335 3.4365 3.2286 6.0346 3.5535 3.155 3.9776 4.3762 7.7666 6.3637 0.6306 2.0335 7.7666 0.6306 2.2796 2.8996 3.5196 2.3435 1.4966 1.7235 4.9331 1.7773 0.3284 4.7252 6.1282 6.1282 7.5312 1.2484 0.0024 8.3972 10.62 3.62 13.2825 16.3171 16.2825 13.2583 16.7825 1.62 8.12 7.62 9.12 6.62 7.62 8.12 6.12 6.12 9.62 4.62 8.12 6.62 7.62 9.12 5.12 5.12 3.12 2.12 8.12 9.62 7.62 6.12 9.12 6.62 14.7825 14.7825 13.7825 15.2825 15.2825 15.3171 0.62 2.12 13.7825 13.2478 14.8033 13.7617 16.2825 14.7825 16.7825 15.2825 16.2825 9.0123 9.7026 6.43 6.43 9.7277 9.0374 7 9.43 8.74 6.31 4.81 4.81 3.7026 3.0123 1.5374 2.2277 7.81 10.24 7.93 5.5 9.43 6.31 0.62 0 0.62 2.6569 2.43 1.5831 13.4725 12.6279 15.1154 16.5925 14.1625 17.4025 14.9725 16.6333 12.6383 16.4725 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 12 12 13 13 14 14 15 16 18 18 19 20 21 22 27 28 29 30 33 33 33 34 34 35 37 37 38 42 43 45 46 47 48 35 41 15 16 19 20 21 22 23 24 23 24 29 30 27 28 31 31 32 32 35 36 38 36 41 42 45 46 43 44 44 47 48 49 49 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 893 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000400000000000000000000000000000000003060C1830000000000815400001E02000800000C07E198463206830006008802A05200000208002420000888010E0AC80E273687351A837960A5E01518B98788ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(<I>Z</I>)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-<I>N</I>,<I>N</I>-dimethylethanamine;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-4-chloranyl-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine;3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]ethyl-dimethyl-amine;5,7-dihydroxy-3-(4-hydroxyphenyl)chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28ClNO.C15H10O5/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h3-16H,17-20H2,1-2H3;1-7,16-18H/b26-25-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FYVRFJARYSACEC-OQKDUQJOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 675.2387656 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H38ClNO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 676.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 675.2387656 49 0 0 0 1 1 0 0 2 -1