2467 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 17 17 18 18 20 20 20 21 21 21 22 22 22 13 15 20 16 21 19 22 6 7 10 9 23 24 8 25 26 9 27 28 29 30 11 31 32 12 33 34 13 35 36 14 15 16 17 18 19 37 19 38 39 40 41 42 43 44 45 46 47 2 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 2 2 1 1 1 1 1 1 1 1 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 3.732 2.866 6.3301 4.5981 6.3301 7.1391 5.5211 5.8301 6.8301 6.3301 5.4641 5.4641 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 7.1962 3.732 7.4491 7.7055 4.9547 5.2111 5.8949 5.2237 7.4366 6.7653 6.5422 6.9407 5.252 4.8535 5.6762 6.0747 3.1951 6.001 1.69 1.4631 2.31 6.8862 7.7331 7.5062 3.422 3.1951 4.042 0.4806 -1.0194 -1.0194 -4.0194 2.9806 3.5684 3.5684 4.5194 4.5194 1.9806 1.4806 0.4806 -0.0194 -1.0194 -1.5194 -1.5194 -2.5194 -2.5194 -3.0194 -1.5194 -1.5194 -4.5194 3.0314 3.8205 3.8205 3.0314 5.136 4.6483 4.6483 5.136 1.398 2.0882 2.0632 1.3729 -0.102 0.5882 -2.8294 -2.8294 -0.9825 -1.8294 -2.0564 -2.0564 -1.8294 -0.9825 -3.9825 -4.8294 -5.0564 8 8 8 8 8 8 14 14 15 16 17 18 15 16 17 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A3800000000000000000000000000000160000000300000000000000000010000001E00000000000C04C198063206830004008802A05200000208002420000088010E08C80C273684B51A84316025E01588A9079CECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-pyrrolidino-1-(2,4,6-trimethoxyphenyl)butan-1-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OWYLAEYXIQKAOL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 307.178358 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H25NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 307.3847 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 48 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 307.178358 22 0 0 0 0 0 0 0 1 2