179333 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 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 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 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 5 9 16 23 21 7 14 15 6 8 31 7 32 33 34 35 10 11 13 17 19 36 20 37 13 16 21 38 39 40 41 42 43 44 18 18 45 46 22 47 22 48 24 49 24 25 50 26 27 28 51 29 52 30 53 30 54 55 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 5 1 6 8 31 3 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 5.4641 8.9942 8.9942 3.7205 4.5961 4.5923 3.7243 3.732 6.3282 3.7359 2.8641 8.1282 7.2342 2.8525 4.5846 8.1282 6.3282 7.2342 2.8718 2 8.9942 2.0038 9.8602 9.8602 10.7263 10.7263 11.5923 11.5923 12.4583 12.4583 5.1319 4.8021 5.2033 3.5145 3.1133 4.274 2.8617 7.2414 2.5446 2.3144 3.1605 4.2725 5.1203 4.8966 5.7924 7.2414 2.8742 1.4619 1.4681 10.3972 10.1893 11.5923 11.5923 12.9952 12.9952 1.0071 -1.0171 1.9829 -1.9862 0.5104 -0.4896 -0.9862 1.0138 0.5037 2.0137 0.5171 0.4829 1.0176 -2.4829 -2.4896 -0.5171 -0.5379 -1.0517 2.5171 1.0204 0.9829 2.0204 -0.5171 0.4829 -1.0171 -2.0171 -0.5171 -2.5171 -1.0171 -2.0171 0.1983 -1.073 -0.3843 -0.4028 -1.0915 2.3217 -0.1029 1.6375 -1.9448 -2.7908 -3.021 -3.0253 -2.8016 -1.9538 -0.85 -1.6717 3.1371 0.7125 2.3325 0.7929 -2.3271 0.1029 -3.1371 -0.7071 -2.3271 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 8 8 9 9 10 11 12 12 12 16 17 19 20 21 23 25 25 26 27 28 29 16 23 6 10 11 13 17 19 20 13 16 21 18 18 22 22 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 589 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000000000000003060C1000000000000815000001E00000000000C14E198063206830004008802A05200000208002420000888010E08C80C263684B51A863960A6E01108A987DAC8B08E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[3-(dimethylamino)-1-phenyl-propoxy]-2-phenyl-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[3-(dimethylamino)-1-phenylpropoxy]-2-phenyl-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[3-(dimethylamino)-1-phenylpropoxy]-2-phenylchromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[3-(dimethylamino)-1-phenylpropoxy]-2-phenylchromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[3-(dimethylamino)-1-phenyl-propoxy]-2-phenyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[3-(dimethylamino)-1-phenyl-propoxy]-2-phenyl-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H25NO3/c1-27(2)16-15-24(19-9-5-3-6-10-19)29-21-13-14-25-22(17-21)23(28)18-26(30-25)20-11-7-4-8-12-20/h3-14,17-18,24H,15-16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JDQWJVUVMKPZLU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.18344366 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H25NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC(C1=CC=CC=C1)OC2=CC3=C(C=C2)OC(=CC3=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC(C1=CC=CC=C1)OC2=CC3=C(C=C2)OC(=CC3=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.18344366 30 1 0 1 0 0 0 0 1 -1