2841620 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 13 13 14 14 15 15 16 16 18 18 18 19 19 20 21 22 23 23 23 24 24 24 25 25 25 9 17 24 12 17 6 7 9 11 26 27 12 17 9 10 13 12 14 15 16 19 28 22 29 20 30 21 31 20 21 23 22 32 33 34 35 36 37 38 25 39 40 41 42 43 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 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 40 41 42 43 4.5981 2.866 4.5981 2 3.732 2.866 3.732 5.4641 4.5981 5.4641 2.866 4.5981 6.358 6.358 2 3.732 2.866 2.866 7.2641 2 3.732 7.2641 2.866 2 2 2.2554 2.654 6.3509 6.3509 1.4631 4.269 7.7998 1.4631 4.269 7.7998 3.486 2.866 2.246 1.788 1.3894 1.38 2 2.62 1.25 -2.75 -2.75 -1.25 -0.25 0.25 -1.25 -0.25 0.25 -1.25 1.25 -1.75 0.2847 -1.7847 1.75 1.75 -1.75 3.25 -0.2292 2.75 2.75 -1.2708 4.25 -3.25 -4.25 0.3577 -0.3326 0.9046 -2.4046 1.44 1.44 0.0829 3.06 3.06 -1.5829 4.25 4.87 4.25 -2.6674 -3.3577 -4.25 -4.87 -4.25 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 11 13 14 15 16 18 18 19 10 13 14 15 16 19 22 20 21 20 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 581 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306080000000000000814000001A00000000000C04A098023208800004008802A0D208000200002400000888010000C808243688351082310024A00008A98789C8F08EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1,4-dioxo-3-(p-tolylmethyl)naphthalene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4-methylphenyl)methyl]-1,4-dioxo-2-naphthalenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-[(4-methylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-[(4-methylphenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 3-[(4-methylphenyl)methyl]-1,4-bis(oxidanylidene)naphthalene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-diketo-3-(4-methylbenzyl)naphthalene-2-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H18O4/c1-3-25-21(24)18-17(12-14-10-8-13(2)9-11-14)19(22)15-6-4-5-7-16(15)20(18)23/h4-11H,3,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BPOJTSJPTIZJSW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.12050905 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H18O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(C(=O)C2=CC=CC=C2C1=O)CC3=CC=C(C=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(C(=O)C2=CC=CC=C2C1=O)CC3=CC=C(C=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.12050905 25 0 0 0 0 0 0 0 1 4