5311756 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 35 35 8 8 8 8 7 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 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 14 14 16 16 17 18 18 18 20 20 20 21 21 21 22 22 22 13 19 10 11 14 15 17 22 15 12 20 21 9 10 13 11 15 16 18 14 23 24 17 25 26 19 27 19 28 29 30 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 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 4.5981 2.866 6.4103 7.6995 2.866 6.0531 9.2993 5.4641 6.4103 5.4641 6.9939 8.9887 4.5981 8.0102 6.721 4.5981 3.732 7.9939 3.732 10.2778 8.6315 2 9.0092 9.6025 7.9896 7.3963 4.5981 7.9939 8.6139 7.9939 10.4057 10.8845 10.15 9.0929 8.2174 8.17 1.69 1.4631 2.31 0.0935 -2.9065 -2.7112 0.055 -0.9065 0.593 2.1622 -1.4065 -1.1018 -2.4065 -1.9065 1.2117 -0.9065 1.0055 -0.1513 -2.9065 -1.4065 -1.9065 -2.4065 2.3684 2.9065 -1.4065 0.592 1.1243 1.6251 1.0928 -3.5265 -2.5265 -1.9065 -1.2865 1.7618 2.4963 2.9751 3.3206 3.368 2.4924 -0.8696 -1.7165 -1.9434 8 8 8 8 8 8 8 8 8 8 3 3 8 8 8 9 10 13 16 17 10 11 9 10 13 11 16 17 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E072380000180000000000000000000000012000000030000000000000004801F000001E0040000001AC04E19806320EC30004408802A0D208000208002420040088010E08E80E27368C341A833960A5E01118AB17CBECFCCE83000100802884000600020100510800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)ethyl 4,6-dibromo-5-methoxy-2-methyl-benzofuran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-dibromo-5-methoxy-2-methyl-3-benzofurancarboxylic acid 2-(dimethylamino)ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)ethyl 4,6-dibromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)ethyl 4,6-dibromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(dimethylamino)ethyl 4,6-bis(bromanyl)-5-methoxy-2-methyl-1-benzofuran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-dibromo-5-methoxy-2-methyl-benzofuran-3-carboxylic acid 2-(dimethylamino)ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H17Br2NO4/c1-8-11(15(19)21-6-5-18(2)3)12-10(22-8)7-9(16)14(20-4)13(12)17/h7H,5-6H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HSRKBXFZRYZLLG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.95038 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H17Br2NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(C(=C(C=C2O1)Br)OC)Br)C(=O)OCCN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=C(C(=C(C=C2O1)Br)OC)Br)C(=O)OCCN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.95243 22 0 0 0 0 0 0 0 1 -1