70135185 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 53 53 17 9 8 8 8 8 8 7 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 2 3 4 5 5 6 6 7 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 23 25 26 26 27 27 27 28 28 28 29 29 30 30 30 31 32 33 34 31 32 19 22 12 17 24 25 23 24 29 55 20 23 24 35 13 14 36 15 37 38 16 39 40 16 41 42 43 44 18 19 20 45 21 22 22 46 25 26 27 28 47 48 49 50 51 52 31 32 33 34 35 33 34 53 54 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 8.4424 11.9065 1.7601 0.028 3.4921 1.2601 3.5202 0 10.1745 1.7601 10.1745 4.3582 5.2717 4.4627 5.9408 5.4408 2.6261 2.6261 1.7601 1.7601 0.894 0.894 2.5691 0.9511 2.2601 2.8479 2.4411 3.8424 10.1745 10.1745 9.3084 11.0405 9.3084 11.0405 10.1745 3.8382 4.9617 5.7733 4.3979 3.8427 6.3557 6.4424 6.0072 5.2492 3.163 0.3571 3.0075 2.189 1.8747 3.7776 4.459 3.9072 8.7715 11.5774 10.7114 5.2589 5.2589 0 3 1 5.5388 4.2788 4.2788 6.2589 4 1.2589 1.5 1.0933 2.4945 1.8364 2.7024 1.5 2.5 1 3 1.5 2.5 4.5878 4.5878 5.5388 6.3479 7.2614 6.2433 5.2589 3.2589 4.7589 4.7589 3.7589 3.7589 2.2589 1.8377 0.5563 0.7288 3.1111 2.4945 1.3757 2.2008 2.9546 3.2921 2.81 1.19 7.5136 7.8278 7.0092 5.6267 6.1785 6.8599 3.4489 3.4489 6.5689 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 19 20 21 29 29 30 30 31 32 18 19 20 21 22 22 31 32 33 34 33 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 733 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39000403000000000000000000000001E2000000306000000000000000014000001F02200800000C1EA3982A32CE83000600980625525802A20800212740008800466FC80EA623C7B39F8F7828E6C439D8F90F90D0030E20004002000008004000800400001000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-chloro-5-(cyclopentoxy)-2-fluoro-phenyl]-5-isopropylidene-oxazolidine-2,4-dione;4-hydroxy-3,5-diiodo-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylideneoxazolidine-2,4-dione;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;4-hydroxy-3,5-diiodobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;3-(4-chloranyl-5-cyclopentyloxy-2-fluoranyl-phenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-chloro-5-(cyclopentoxy)-2-fluoro-phenyl]-5-isopropylidene-oxazolidine-2,4-quinone;4-hydroxy-3,5-diiodo-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17ClFNO4.C7H3I2NO/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;8-5-1-4(3-10)2-6(9)7(5)11/h7-8,10H,3-6H2,1-2H3;1-2,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DFWAKCZWTBDHNP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 723.91342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H20ClFI2N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C.C1=C(C=C(C(=C1I)O)I)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C.C1=C(C=C(C(=C1I)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 723.91342 35 0 0 0 0 0 0 0 2 -1