155435 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 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 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 27 27 28 28 29 29 30 30 32 32 33 33 12 20 13 18 31 64 34 65 6 7 11 8 35 36 9 37 38 10 39 40 10 41 42 43 44 12 45 46 47 48 14 16 49 15 19 17 23 21 22 18 26 27 28 29 24 25 24 50 25 51 52 53 54 55 56 30 57 31 58 32 59 33 60 31 61 34 62 34 63 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 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 13 2 16 14 49 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 10.3984 6.0682 2.5381 10.3984 11.2644 10.3984 12.1304 10.3984 12.1304 11.2644 11.2644 10.3984 6.9343 6.9343 6.0682 7.8003 5.2022 5.2022 7.8003 9.5323 7.8003 8.6663 6.0682 8.6663 9.5323 4.3083 4.3083 8.6663 7.8003 3.4022 3.4022 9.5323 8.6663 9.5323 10.1863 9.7878 12.741 12.3425 9.7878 10.1863 12.3425 12.741 10.8659 11.6629 11.875 11.4765 9.7878 10.1863 7.4712 7.2634 8.6663 6.6882 6.0682 5.4482 8.6663 10.0693 4.3154 4.3154 8.6663 7.2634 2.8665 10.0693 8.6663 2 10.3984 -0.56 0.94 0.9158 4.44 -3.06 -3.56 -3.56 -4.56 -4.56 -5.06 -2.06 -1.56 1.44 2.44 2.94 0.94 2.44 1.44 2.94 -0.06 -0.06 1.44 3.94 -0.56 0.94 2.9747 0.9053 2.44 3.94 2.4608 1.4192 2.94 4.44 3.94 -2.9774 -3.6677 -3.6677 -2.9774 -4.4523 -5.1426 -5.1426 -4.4523 -5.535 -5.535 -2.1677 -1.4774 -1.4523 -2.1426 1.75 -0.37 2.06 3.94 4.56 3.94 -1.18 1.25 3.5946 0.2854 1.82 4.25 2.7729 2.63 5.06 1.2238 5.06 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 16 16 17 17 18 19 19 20 20 21 22 26 27 28 29 30 32 33 16 21 22 18 26 27 28 29 24 25 24 25 30 31 32 33 31 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 674 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000000000000003C60C1020000000000815000001E00000800000C14E198063206830006008002204200000208002020000888000E08880E272286B11A877820A5C01598B80790E0EC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2H-chromen-7-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidinyl)ethoxy]phenyl]-2H-1-benzopyran-7-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2<I>H</I>-chromen-7-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidinoethoxy)phenyl]-2H-chromen-7-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DUYNJNWVGIWJRI-LJAQVGFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 457.22530847 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H31NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 457.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C([C@@H](OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 457.22530847 34 1 1 0 0 0 0 0 1 -1