54687517 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 24 9 32 15 20 10 15 6 9 12 10 13 8 10 11 9 15 14 25 16 26 17 27 18 19 17 28 29 21 30 22 31 24 33 34 23 35 23 36 37 38 39 40 1 1 1 1 2 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 7 8 10 11 25 14 2 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 4.5981 2.866 4.5981 2 5.4641 5.4641 3.732 3.732 4.5981 4.5981 2.866 6.358 6.358 2.866 2.866 7.2641 7.2641 2 3.732 2 2 3.732 2.866 2 2.3291 6.3509 6.3509 7.7998 7.7998 1.4631 4.269 5.135 1.788 1.3894 1.4631 4.269 2.866 1.38 2 2.62 -2.25 -2.25 1.75 -0.75 -0.75 0.25 0.25 -0.75 -1.25 0.75 0.75 -1.2847 0.7847 1.75 -1.25 -0.7708 0.2708 2.25 2.25 -2.75 3.25 3.25 3.75 -3.75 0.44 -1.9046 1.4046 -1.0829 0.5829 1.94 1.94 -2.56 -2.1674 -2.8577 3.56 3.56 4.37 -3.75 -4.37 -3.75 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 12 13 14 14 16 18 19 21 22 6 12 13 16 17 18 19 17 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 566 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023208800006008802A0D208000200002420000888010008C808263280351082710024C00108B9878BC8F08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (3Z)-3-benzylidene-1-hydroxy-4-oxo-naphthalene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-1-hydroxy-4-oxo-3-(phenylmethylene)-2-naphthalenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (3<I>Z</I>)-3-benzylidene-1-hydroxy-4-oxonaphthalene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (3Z)-3-benzylidene-1-hydroxy-4-oxonaphthalene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (3Z)-1-oxidanyl-4-oxidanylidene-3-(phenylmethylidene)naphthalene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-3-benzal-1-hydroxy-4-keto-naphthalene-2-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H16O4/c1-2-24-20(23)17-16(12-13-8-4-3-5-9-13)18(21)14-10-6-7-11-15(14)19(17)22/h3-12,22H,2H2,1H3/b16-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LLKCNCUVGBACFN-VBKFSLOCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.10485899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H16O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(C2=CC=CC=C2C(=O)C1=CC3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C\1=C(C2=CC=CC=C2C(=O)/C1=C\C3=CC=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 320.10485899 24 0 0 0 1 1 0 0 1 -1