2157 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 53 53 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 2 3 3 4 4 5 6 6 6 7 7 7 7 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 29 29 30 31 8 12 18 25 15 13 16 17 8 10 32 33 9 11 15 14 34 35 12 19 21 18 36 37 22 38 39 20 23 40 41 24 42 43 44 45 26 46 28 29 27 47 48 49 50 51 52 53 54 55 56 30 31 27 57 58 30 59 31 60 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 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 1 2 1 2 1 1 1 1 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 7.5673 8.2816 4.6783 8.903 4.3211 10.5028 6.2619 5.2619 4.6783 6.7619 3.732 3.732 10.1921 6.2619 4.9889 11.4813 9.8349 9.2136 2.866 5.9674 2.866 6.7619 11.792 10.1456 7.9244 2 2 6.2781 6.6353 7.2566 7.6138 6.8445 6.1542 7.2368 7.2368 10.2127 10.8059 5.7869 5.7869 11.5019 12.0951 9.288 9.4524 9.193 8.5998 2.866 2.866 6.2249 7.0719 7.2988 12.3813 11.9846 11.2026 10.7349 10.3382 9.5563 1.4631 1.4631 5.864 6.4427 2.1767 -1.213 -2.6968 0.6881 0.6075 2.7953 -1.8921 -1.8921 -1.0873 -2.7581 -1.3921 -2.3921 1.8448 -3.6241 -0.1368 3.0015 3.5396 1.6386 -0.8921 0.0694 -2.8921 -4.4901 3.9521 4.4901 0.4818 -1.3921 -2.3921 1.0199 -0.6749 1.2261 -0.4687 -1.68 -1.2815 -3.1566 -2.3596 1.2251 1.7574 -3.2256 -4.0226 2.3819 2.9142 3.8316 3.0517 2.2582 1.7259 -0.2721 -3.5121 -4.8001 -5.0271 -4.1801 3.7594 4.5414 4.1447 4.2975 5.0795 4.6828 -1.0821 -2.7021 1.4814 -1.2642 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 9 11 11 12 19 20 20 21 25 25 26 28 29 8 12 9 11 12 19 21 26 28 29 27 30 31 27 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A300000030000000000000000000000012000000030600000000000004801F400001E00200000000C04E398063206C30004408802A05200000208002420000888010E08C80E26368C351A833960A4E01198A9878BCCF0CEA0000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butylbenzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodo-phenyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butyl-3-benzofuranyl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-bis(iodanyl)phenyl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butylbenzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodo-phenyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IYIKLHRQXLHMJQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 645.02369 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H29I2NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 645.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 645.02369 31 0 0 0 0 0 0 0 1 -1