16745545 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 35 8 8 8 8 8 8 8 8 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 2 2 3 3 4 5 6 7 7 8 8 9 10 10 10 11 12 12 13 14 14 15 15 15 17 17 18 19 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 30 30 30 31 31 31 16 10 20 18 19 11 13 20 28 30 29 31 29 11 13 15 12 14 18 16 16 17 32 33 34 19 35 36 22 21 23 37 38 24 25 29 39 40 26 41 27 42 28 43 28 44 45 46 47 48 49 50 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 10 2 11 13 15 3 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 8.366 6.5 11.0321 8.366 6.634 6.5 14.4884 3 3 7.5 8.366 9.232 7.5 9.232 7 8.366 10.126 10.126 11.0321 6 5 11.8962 4.5 11.8923 12.7641 12.7564 13.6282 13.6243 3.5 15.3564 2 6.4631 6.69 7.5369 10.1188 10.1188 5.1077 4.4174 4.3923 5.0826 11.3542 12.7665 12.754 14.1663 15.0484 15.8945 15.6643 2 1.38 2 2.282 -0.218 -0.2389 -1.718 1.282 -1.9501 2.8161 -2.8161 -1.0841 -0.218 -0.718 -0.218 0.782 0.782 -1.0841 1.282 1.3166 -0.7527 0.8028 -1.0841 -1.0841 1.3061 -1.9501 2.3061 0.8095 2.8094 1.3128 2.3128 -1.9501 2.3195 -2.8161 -0.7741 -1.621 -1.3941 1.9366 -1.3727 -0.4735 -0.872 -2.5607 -2.1621 2.614 0.1895 3.4294 1.0049 1.7813 2.0115 2.8576 -2.1961 -2.8161 -3.4361 3 8 8 8 8 8 8 10 22 22 24 25 26 27 15 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 891 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00001000000000000000000000000000000000304080000000000000810000001A00400000018C44A09802320E800004008802A0D208020208002020000888014608E82C26328C311E82302024C01108A987CBE82C0E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 O4-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxo-isochromen-7-yl] O1-methyl butanedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 butanedioic acid O4-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxo-2-benzopyran-7-yl] ester O1-methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-<I>O</I>-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 1-<I>O</I>-methyl butanedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-O-[5-bromo-3-(4-methoxyphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 O4-[5-bromanyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] O1-methyl butanedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 succinic acid O4-[5-bromo-6,8-diketo-3-(4-methoxyphenyl)-7-methyl-isochromen-7-yl] ester O1-methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H19BrO8/c1-22(31-18(25)9-8-17(24)29-3)20(26)15-11-30-16(10-14(15)19(23)21(22)27)12-4-6-13(28-2)7-5-12/h4-7,10-11H,8-9H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VVZFCLWSBDXRKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.02633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H19BrO8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C(=O)C2=COC(=CC2=C(C1=O)Br)C3=CC=C(C=C3)OC)OC(=O)CCC(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C(=O)C2=COC(=CC2=C(C1=O)Br)C3=CC=C(C=C3)OC)OC(=O)CCC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.02633 31 1 0 1 0 0 0 0 1 -1