53383616 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 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 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 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 28 28 28 29 10 13 4 29 27 26 6 7 12 30 8 31 32 10 33 34 9 35 36 10 11 13 14 37 38 39 20 40 41 42 16 17 43 44 18 45 46 19 47 48 21 49 50 22 51 52 25 53 23 54 55 24 56 57 28 58 59 26 29 27 60 27 61 62 63 64 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 5 6 7 12 30 3 1 20 13 53 25 60 27 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 5.5443 9.4643 9.1279 8.7212 2.866 2.866 3.732 3.732 4.5981 4.5981 5.5443 2 6.1279 5.855 13.417 14.0861 12.4388 15.0643 11.7697 7.1279 15.7334 10.7916 16.7115 10.1224 7.6279 9.1279 8.6279 17.3807 10.3303 2.866 2.654 2.2554 3.3335 4.1306 4.1306 3.3335 1.69 1.4631 2.31 6.4443 6.0476 5.2656 13.1847 13.9428 14.3184 13.5603 12.6711 11.913 14.832 15.5901 11.5374 12.2955 7.4379 15.9656 15.2076 11.0238 10.2658 16.4793 17.2373 7.3179 17.8414 17.7955 16.9199 10.8967 -0.025 -2.535 0.7797 -1.8659 0.2797 1.2797 -0.2203 1.7797 1.2797 0.2797 1.5845 -0.2203 0.7797 2.535 0.0136 0.7568 0.2215 0.5489 -0.5216 0.7797 1.292 -0.3137 1.0841 -1.0568 -0.0863 -0.9523 -0.0863 1.8272 -2.035 -0.3403 1.8624 1.1721 -0.6952 -0.6952 2.2547 2.2547 0.3167 -0.5303 -0.7572 2.3424 3.1243 2.7276 -0.5612 -0.3149 1.3316 1.0853 0.7964 0.5501 -0.026 0.2203 -1.0965 -0.8502 1.3167 1.8669 1.6206 0.2612 0.0149 0.5092 0.7555 -0.6232 1.4124 2.288 2.2421 -2.2872 8 8 8 8 8 3 8 8 8 8 8 1 1 2 2 4 5 9 9 11 24 24 10 13 4 29 26 12 10 11 13 26 29 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 534 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A300000000000000000000000000000016240000030000000000000004801E000001E00040000000D0CA19E02228490100440A903AC72C200820800262000289821A44CDA0C26BA84B51A8219A0A6C01908E9C79BC8F08E80000000000000008000020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran-2-yl)-1-(4-nonylisoxazol-3-yl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran-2-yl)-1-(4-nonyl-3-isoxazolyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran-2-yl)-1-(4-nonylisoxazol-3-yl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H35NO3/c1-4-5-6-7-8-9-10-11-20-17-28-26-25(20)22(27)14-15-23-19(3)21-13-12-18(2)16-24(21)29-23/h14-15,17-18H,4-13,16H2,1-3H3/b15-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OICZKQJNEIHYDL-CCEZHUSRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.26169398 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H35NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCC1=CON=C1C(=O)C=CC2=C(C3=C(O2)CC(CC3)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCC1=CON=C1C(=O)/C=C/C2=C(C3=C(O2)CC(CC3)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.26169398 29 1 0 1 1 1 0 0 1 -1