67892851 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 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 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 14 21 11 18 19 5 6 7 27 11 28 29 12 30 31 32 33 34 9 10 35 36 13 37 38 14 39 40 15 41 42 43 16 44 45 46 47 17 19 48 49 50 22 51 20 22 52 23 24 25 26 53 25 54 26 55 56 57 1 1 2 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 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 4 5 6 7 27 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 50 51 52 53 54 55 56 57 7.1962 13.2583 11.5263 14.9904 14.1244 15.8564 14.9904 4.5981 3.732 5.4641 13.2583 16.7224 2.866 6.3301 12.3923 2 11.5263 10.6603 12.3923 9.7942 8.0622 10.6603 9.7942 8.9282 8.9282 8.0622 15.5273 13.7258 14.5229 15.4579 16.2549 15.6104 14.9904 14.3704 4.9966 4.1996 3.3335 4.1306 5.0656 5.8626 17.0324 17.2594 16.4124 3.2646 2.4675 6.7287 5.9316 1.69 1.4631 2.31 11.5263 12.9292 10.1233 10.3312 8.9282 8.9282 7.5252 -2.25 2.25 -0.75 1.25 0.75 0.75 2.25 -1.75 -2.25 -2.25 1.25 1.25 -1.75 -1.75 0.75 -2.25 1.25 -0.25 -0.25 -0.75 -1.75 0.75 -1.75 -0.25 -2.25 -0.75 1.56 0.2751 0.2751 0.2751 0.2751 2.25 2.87 2.25 -1.275 -1.275 -2.725 -2.725 -2.725 -2.725 0.7131 1.56 1.7869 -1.275 -1.275 -1.275 -1.275 -1.7131 -2.56 -2.7869 1.87 -0.56 1.06 -2.06 0.37 -2.87 -0.44 8 8 6 8 8 8 8 8 8 8 8 8 8 3 3 4 15 15 17 18 20 20 21 21 23 24 18 19 7 17 19 22 22 23 24 25 26 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A30000000000000000000000000000000000000003C400000000000000001C000001E00000000000D0CE19E063E8692081400A803B477440082882035222008D8213E6CD80C26FAC4B59B8639A8E4C011C8E9C798D9E39E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-1-[6-(4-hexoxyphenyl)-3-pyridyl]-3-methyl-pentan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-1-[6-(4-hexoxyphenyl)-3-pyridinyl]-3-methyl-1-pentanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>R</I>)-1-[6-(4-hexoxyphenyl)pyridin-3-yl]-3-methylpentan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-1-[6-(4-hexoxyphenyl)pyridin-3-yl]-3-methylpentan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-1-[6-(4-hexoxyphenyl)pyridin-3-yl]-3-methyl-pentan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-1-[6-(4-hexoxyphenyl)-3-pyridyl]-3-methyl-pentan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H31NO2/c1-4-6-7-8-15-26-21-12-9-19(10-13-21)22-14-11-20(17-24-22)23(25)16-18(3)5-2/h9-14,17-18H,4-8,15-16H2,1-3H3/t18-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YFAAIBPGGLLOPZ-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.235479232 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H31NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCOC1=CC=C(C=C1)C2=NC=C(C=C2)C(=O)CC(C)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCOC1=CC=C(C=C1)C2=NC=C(C=C2)C(=O)C[C@H](C)CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 39.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.235479232 26 1 1 0 0 0 0 0 1 -1