879093 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 8 8 8 8 8 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 2 2 3 4 5 6 6 6 7 8 8 9 9 9 10 10 12 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 21 7 12 16 20 11 13 16 7 8 11 13 12 16 10 11 14 13 15 17 18 22 19 23 24 25 26 19 27 28 21 29 30 31 32 33 1 1 1 1 2 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 6.4783 7.7674 4.666 4.666 6.1211 5.5321 5.5321 6.4783 3.8 3.8 4.666 7.0619 4.666 2.9061 2.9061 6.7889 8.0619 2 2 8.0781 9.0566 2.9132 2.9132 8.0619 8.6819 8.0619 1.4643 1.4643 8.0575 7.4643 9.1845 9.6633 8.9288 -1.3638 1.4024 1.4409 -2.5591 1.9404 -0.0591 -1.0591 0.2456 -0.0591 -1.0591 0.4409 -0.5591 -1.5591 0.4756 -1.5938 1.1962 -0.5591 -0.0383 -1.0799 2.3529 2.5591 1.0955 -2.2137 -1.1791 -0.5591 0.0609 0.2738 -1.392 2.9726 2.4402 1.9524 2.687 3.1658 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 9 9 10 14 15 18 7 12 7 8 12 10 14 15 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783800000000000000000000000000000120000000306000000000000048C1C000001A00000000000C04A09802320C800004408802A0D208020208002420000888014408C80C27368C351E823960A5E01108A987CBCEF0EE8000000000100000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-methyl-4,9-dioxo-benzo[f]benzofuran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-4,9-dioxo-3-benzo[f]benzofurancarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-methyl-4,9-bis(oxidanylidene)benzo[f][1]benzofuran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,9-diketo-2-methyl-benzo[f]benzofuran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12O5/c1-3-20-16(19)11-8(2)21-15-12(11)13(17)9-6-4-5-7-10(9)14(15)18/h4-7H,3H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HMFXUSUJCQTNPX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.06847348 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(OC2=C1C(=O)C3=CC=CC=C3C2=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(OC2=C1C(=O)C3=CC=CC=C3C2=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.06847348 21 0 0 0 0 0 0 0 1 -1