54724364 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 51 52 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 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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 17 17 18 18 19 20 21 21 21 22 22 23 23 25 25 26 27 27 27 28 28 28 16 47 14 24 27 24 6 7 29 30 9 31 32 17 18 12 14 15 21 33 34 11 14 22 16 23 16 24 15 19 20 35 19 36 20 37 38 39 40 41 42 25 43 26 44 26 45 46 28 48 49 50 51 52 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 12 14 15 13 35 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 50 51 52 9.3401 9.3401 7.608 6.6232 3.6688 3.3268 4.6536 8.4741 2.342 10.2061 10.2061 8.4741 6.6232 9.3401 7.608 9.3401 5.2964 4.9957 6.2813 5.9805 2 11.1001 11.1001 7.608 12.0061 12.0061 6.742 6.742 3.0582 3.6688 3.9374 3.3268 1.7314 2.342 7.608 5.0844 4.5971 6.6798 6.1925 2.5826 1.788 1.4174 11.0929 11.0929 12.5419 12.5419 9.877 6.53 6.1314 6.122 6.742 7.362 -2.1238 1.8762 -2.1238 -1.2975 1.5708 2.5105 1.3971 0.3762 2.6841 0.3762 -0.6238 -0.6238 1.0498 0.8762 0.8762 -1.1238 2.1632 0.4574 1.9896 0.2837 3.6238 0.9108 -1.1585 -1.1238 0.397 -0.6447 -2.6238 -3.6238 1.4631 0.9508 2.6182 3.1305 2.5765 2.0641 1.4962 2.7458 -0.0175 2.4645 -0.2989 3.8359 4.2065 3.4118 1.5308 -1.7785 0.709 -0.9567 -2.4338 -2.0412 -2.7315 -3.6238 -4.2438 -3.6238 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 11 13 13 17 18 22 23 25 17 18 11 22 23 19 20 19 20 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 637 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 7 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)-3-[(4-butylphenyl)methylene]-1-hydroxy-4-oxo-naphthalene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-[(4-butylphenyl)methylidene]-1-hydroxy-4-oxo-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>)-3-[(4-butylphenyl)methylidene]-1-hydroxy-4-oxonaphthalene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3E)-3-[(4-butylphenyl)methylidene]-1-hydroxy-4-oxonaphthalene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (3E)-3-[(4-butylphenyl)methylidene]-1-oxidanyl-4-oxidanylidene-naphthalene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3E)-3-(4-butylbenzylidene)-1-hydroxy-4-keto-naphthalene-2-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24O4/c1-3-5-8-16-11-13-17(14-12-16)15-20-21(24(27)28-4-2)23(26)19-10-7-6-9-18(19)22(20)25/h6-7,9-15,26H,3-5,8H2,1-2H3/b20-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GOHHJUPPZZCHLS-HMMYKYKNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.16745924 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=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 CCCCC1=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 2021.05.07 376.16745924 28 0 0 0 1 1 0 0 1 -1