53452934 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 1 2 3 4 5 5 5 5 6 6 7 7 7 9 9 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 22 23 23 23 24 24 24 25 25 25 12 23 8 10 12 6 8 12 26 10 11 8 9 13 10 14 15 27 16 28 17 29 18 19 17 30 31 21 32 22 33 21 22 24 34 35 25 36 37 38 39 40 41 42 43 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 8 12 26 3 1 6 5 10 11 15 27 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 2.866 4.5981 4.5981 2 3.732 3.732 5.4641 4.5981 5.4641 4.5981 2.866 2.866 6.358 6.358 2.866 7.2641 7.2641 2 3.732 2.866 2 3.732 2 2.866 2 3.732 2.3291 6.3509 6.3509 7.7998 7.7998 1.4631 4.269 1.4631 4.269 1.788 1.3894 3.486 2.866 2.246 1.38 2 2.62 -2.75 -2.75 1.25 -1.25 -1.25 -0.25 -1.25 -1.75 -0.25 0.25 0.25 -1.75 -1.7847 0.2847 1.25 -1.2708 -0.2292 1.75 1.75 3.25 2.75 2.75 -3.25 4.25 -4.25 -1.87 -0.06 -2.4046 0.9046 -1.5829 0.0829 1.44 1.44 3.06 3.06 -2.6674 -3.3577 4.25 4.87 4.25 -4.25 -4.87 -4.25 3 1 8 8 8 8 8 8 8 8 8 8 8 8 5 6 7 7 9 13 14 15 15 16 18 19 20 20 12 11 9 13 14 16 17 18 19 17 21 22 21 22 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07838000000000000000000000000000000000000003060C0000000000000C14000001A00000000000D04A098023208800004008802A0D208000200002400000888010000C808203688151082210024E0000889878BC8F08EC0000000001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1,4-dioxo-3-(p-tolylmethylene)tetralin-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-methylphenyl)methylidene]-1,4-dioxo-2-naphthalenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[(4-methylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[(4-methylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[(4-methylphenyl)methylidene]-1,4-bis(oxidanylidene)naphthalene-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,4-diketo-3-(4-methylbenzylidene)tetralin-2-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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/h4-12,18H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QXOZWGVDDHWXTC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.12050905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H18O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1C(=CC2=CC=C(C=C2)C)C(=O)C3=CC=CC=C3C1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1C(=CC2=CC=C(C=C2)C)C(=O)C3=CC=CC=C3C1=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.12050905 25 1 0 1 1 0 1 0 1 -1