5160 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 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 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 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 23 23 23 24 24 25 25 26 27 27 27 28 28 29 31 31 31 10 14 8 20 20 26 31 30 62 30 9 17 18 9 10 32 33 34 35 36 12 13 37 38 14 16 15 39 40 19 24 25 21 41 42 46 47 43 44 45 22 48 23 22 49 50 27 51 52 26 53 28 54 29 30 55 56 29 57 58 59 60 61 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 2 9 10 32 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 56 57 58 59 60 61 62 7.1962 8.9282 9.7942 2.866 11.5263 12.3923 7.1962 8.0622 7.1962 8.0622 5.4641 6.3301 4.5981 7.1962 3.732 6.3301 6.3301 8.0622 8.0622 9.7942 7.1962 8.0622 10.6603 3.732 2.866 2.866 10.6603 2 2 11.5263 2 8.0622 6.5856 6.9841 8.2742 8.6728 5.8626 5.0656 4.1996 4.9966 5.7932 6.6401 8.3722 8.5991 7.7522 5.7932 6.0201 8.5991 7.1962 8.5991 10.8723 11.2708 4.269 2.866 10.4482 10.0497 1.4631 1.4631 2.31 1.4631 1.69 12.0632 -0.905 1.095 -0.405 0.595 3.595 2.095 2.095 0.595 1.095 -0.405 -1.905 -2.405 -2.405 -1.905 -1.905 -3.405 2.595 2.595 -2.405 0.595 -3.905 -3.405 1.095 -0.905 -2.405 -0.405 2.095 -1.905 -0.905 2.595 1.095 1.215 1.2027 0.5124 -0.9876 -0.2973 -1.43 -1.43 -2.88 -2.88 -3.715 3.1319 2.0581 2.905 3.1319 2.905 2.0581 -2.095 -4.525 -3.715 0.5124 1.2027 -0.595 -3.025 2.6776 1.9873 -2.215 -0.595 1.6319 1.405 0.5581 3.905 3 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 15 15 16 19 21 24 25 26 28 9 14 16 19 24 25 21 22 22 26 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E07A3800000000000000000000000000000000000000306000000000000000014000001E00000800000C14E19806320E83000600880220D208000208002020000888010E08880F263284311A877820A6C0111AA807C3C0F00E00000100000800000000020000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[1-[(dimethylamino)methyl]-2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethoxy]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 4-[1-[(dimethylamino)methyl]-2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethoxy]-4-keto-butyric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 FFYNAVGJSYHHFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 429.215138 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C24H31NO6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 429.50604 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 85.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 429.215138 31 1 0 1 0 0 0 0 1 1