54703730 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 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 44 45 46 47 48 49 4.5981 4.5981 2.866 2 3.732 5.4641 5.4641 3.732 2.866 4.5981 2.866 4.5981 2.866 2.866 2 3.732 2 3.732 2 6.358 6.358 2.866 7.2641 7.2641 2 2 2 3.4766 3.0781 2.3291 1.3894 1.788 4.269 1.4631 4.269 1.4631 6.3509 6.3509 7.7998 7.7998 2.62 2 1.38 5.135 1.788 1.3894 1.38 2 2.62 -3.5 0.5 -3.5 -2 -1 -1 -2 -2 3.5 -0.5 2.5 -2.5 0.5 -0.5 4 2 2 1 1 -0.4653 -2.5347 -2.5 -0.9792 -2.0208 5 -4 -5 3.3923 4.0826 -0.81 4.1077 3.4174 2.31 2.31 0.69 0.69 0.1546 -3.1546 -0.6671 -2.3329 5 5.62 5 -3.81 -3.4174 -4.1077 -5 -5.62 -5 1 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 7 11 11 13 13 16 17 20 21 23 14 7 20 21 16 17 18 19 18 19 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 622 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C04A098023208800006008802A0D208000200002420000888010008C808263280351082710024C00108B9878BC8F08EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 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 2021.10.14 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 2021.10.14 ethyl 1-hydroxy-4-oxo-3-[(4-propylphenyl)methylidene]naphthalene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-hydroxy-4-oxo-3-[(4-propylphenyl)methylidene]naphthalene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-oxidanyl-4-oxidanylidene-3-[(4-propylphenyl)methylidene]naphthalene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxy-4-keto-3-(4-propylbenzylidene)naphthalene-2-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MSZUIUNYYOLBDH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.15180918 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 2021.10.14 CCCC1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.15180918 27 0 0 0 1 0 1 0 1 -1