44202189 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 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 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 23 23 25 25 26 27 27 28 28 29 6 8 13 9 20 21 26 48 49 6 11 12 10 8 13 16 17 14 15 13 30 14 31 15 32 33 34 18 35 19 36 19 22 37 38 39 40 41 42 43 24 24 25 27 26 44 28 29 45 29 46 47 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 3 1 2 1 1 1 2 2 1 1 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 10.394 10.394 14.7242 2.5357 12.1261 11.2601 9.528 9.528 13.8581 11.2601 12.9921 12.1261 10.394 13.8581 12.9921 8.6341 8.6341 7.728 7.728 15.5902 14.7242 6.8639 5.1357 5.9998 4.2678 3.4037 5.1396 3.4075 4.2755 11.797 12.9921 11.5891 14.3951 12.9921 8.6412 8.6412 7.1923 15.9002 16.1271 15.2802 14.1042 14.7242 15.3442 4.2654 5.6777 2.8718 4.2779 2 2.5334 -1.0171 1.9829 -2.5171 1.5238 -1.0171 -0.5171 0.4829 -0.5171 -2.0171 0.4829 -0.5171 -2.0171 0.9829 -1.0171 -2.5171 1.0176 -1.0517 0.5037 -0.5379 -2.0171 -3.5171 1.0071 2.0138 1.5104 1.5171 2.0204 3.0137 3.0204 3.5171 0.7929 0.1029 -2.3271 -0.7071 -3.1371 1.6376 -1.6717 -0.85 -2.554 -1.7071 -1.4801 -3.5171 -4.1371 -3.5171 0.8971 3.3217 3.3325 4.1371 1.8358 0.9038 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 7 7 8 9 9 10 11 12 16 17 18 23 23 25 26 27 28 6 8 11 12 10 8 13 16 17 14 15 13 14 15 18 19 19 25 27 26 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 692 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003060C1000000000000815000001E00100000000C0C81980432C683400400C812A45240088208002522000888010E6CC80C2636C4B59B863968E4F01148E98798D8E38E28000240000800005000048000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H20N2O2/c1-27(2)21-11-9-19(10-12-21)25-16-23(28)22-15-18(8-13-24(22)29-25)7-6-17-4-3-5-20(26)14-17/h3-5,8-16H,26H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DBWMSGYCDWNJBU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.152477885 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H20N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)C#CC4=CC(=CC=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)C#CC4=CC(=CC=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.152477885 29 0 0 0 0 0 0 0 1 -1