54724365 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 11 11 13 13 13 14 15 15 15 16 16 17 17 18 19 20 20 21 21 23 23 24 25 25 25 26 26 26 27 27 27 12 44 10 22 26 22 8 10 14 7 10 20 12 21 12 22 11 15 28 29 16 17 14 18 19 30 25 31 32 18 33 19 34 35 36 23 37 24 38 24 39 40 41 42 43 27 45 46 47 48 49 1 1 2 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 8 10 14 13 30 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 44 45 46 47 48 49 8.9981 8.9981 7.266 6.2812 8.1321 9.8641 9.8641 8.1321 3.3268 8.9981 4.3116 8.9981 6.2812 7.266 2.9848 4.9544 4.6536 5.9393 5.6385 10.7581 10.7581 7.266 11.6641 11.6641 2 6.4 6.4 2.7162 3.3268 7.266 3.5954 2.9848 4.7424 4.2551 6.3378 5.8505 10.7509 10.7509 12.1999 12.1999 2.1077 1.3894 1.8923 9.535 6.188 5.7894 5.78 6.4 7.02 -1.654 2.346 -1.654 -0.8276 0.846 0.846 -0.154 -0.154 2.0406 1.346 1.867 -0.654 1.5197 1.346 2.9804 2.6331 0.9272 2.4594 0.7536 1.3807 -0.6887 -0.654 0.8668 -0.1748 3.154 -2.154 -3.154 1.933 1.4206 1.966 3.088 3.6004 3.2157 0.4523 2.9344 0.171 2.0006 -1.3086 1.1789 -0.4869 3.7646 3.2616 2.5434 -1.964 -1.5714 -2.2617 -3.154 -3.774 -3.154 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 11 11 13 13 16 17 20 21 23 7 20 21 16 17 18 19 18 19 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 622 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023208800006008802A0D208000200002420000888010008C808263280351082710024C00108B9878BC8F08EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3E)-1-hydroxy-4-oxo-3-[(4-propylphenyl)methylene]naphthalene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-1-hydroxy-4-oxo-3-[(4-propylphenyl)methylidene]-2-naphthalenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3<I>E</I>)-1-hydroxy-4-oxo-3-[(4-propylphenyl)methylidene]naphthalene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3E)-1-hydroxy-4-oxo-3-[(4-propylphenyl)methylidene]naphthalene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3E)-1-oxidanyl-4-oxidanylidene-3-[(4-propylphenyl)methylidene]naphthalene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-1-hydroxy-4-keto-3-(4-propylbenzylidene)naphthalene-2-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22O4/c1-3-7-15-10-12-16(13-11-15)14-19-20(23(26)27-4-2)22(25)18-9-6-5-8-17(18)21(19)24/h5-6,8-14,25H,3-4,7H2,1-2H3/b19-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MSZUIUNYYOLBDH-XMHGGMMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.15180918 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=C(C=C1)/C=C/2\C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.15180918 27 0 0 0 1 1 0 0 1 -1