54585314 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 53 54 55 9 8 8 8 8 7 6 6 6 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 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 26 27 27 28 29 29 30 30 31 31 32 28 22 25 33 55 33 25 27 51 8 9 11 12 14 34 35 10 15 13 16 36 37 38 39 40 41 14 18 42 17 43 19 44 19 22 20 21 45 23 46 24 47 25 26 48 26 49 50 28 29 30 31 52 32 53 32 54 33 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 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 53 54 55 9.8564 6.3923 7.268 12.4641 11.6038 8.1282 2.866 2 3.732 3.732 2.366 3.366 2.866 2 4.626 4.626 5.5321 2.866 5.5321 3.732 2 6.3961 3.732 2 7.2641 2.866 8.9961 9.8602 9 10.7282 9.8679 10.732 11.6 1.3894 1.788 1.8291 2.056 2.903 2.8291 3.676 3.903 1.4631 4.6188 4.6188 6.0678 4.269 1.4631 4.269 1.4631 2.866 8.1258 8.4642 11.2639 9.8703 13.0022 -3.0188 -3.0054 -0.5088 -0.5288 0.9745 -2.0121 -1.9812 -1.4812 -1.4812 -0.4813 -2.8473 -2.8473 0.0187 -0.4813 -2.0159 0.0534 -1.5021 1.0188 -0.4604 1.5188 1.5188 -2.0054 2.5188 2.5188 -1.5087 3.0188 -1.5154 -2.0188 -0.5154 -1.5221 -0.0188 -0.5221 -0.0254 -1.3736 -2.0639 -2.5373 -3.3842 -3.1573 -3.1573 -3.3842 -2.5373 -0.1713 -2.6359 0.6734 -0.1484 1.2088 1.2088 2.8288 2.8288 3.6388 -2.6321 -0.2034 -1.8342 0.6012 -0.2209 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 15 16 17 18 18 20 21 23 24 27 27 28 29 30 31 10 15 16 17 19 19 20 21 23 24 26 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 800 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A39000000000000000000000000000000000000003060C1000000000000815000001F00100800000E0C81980832C882C002008802A5D25800820000250200088801806CC8082632C095B184710864D401C8D98798D9E39FC8000200001000009000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-2-oxo-acetyl]amino]-3-fluoro-benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-1,2-dioxoethyl]amino]-3-fluorobenzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2-(8,8-dimethyl-5-phenyl-7<I>H</I>-naphthalen-2-yl)-2-oxoacetyl]amino]-3-fluorobenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-2-oxoacetyl]amino]-3-fluorobenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-2-oxidanylidene-ethanoyl]amino]-3-fluoranyl-benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-2-keto-acetyl]amino]-3-fluoro-benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H22FNO4/c1-27(2)13-12-19(16-6-4-3-5-7-16)20-10-8-17(14-21(20)27)24(30)25(31)29-23-11-9-18(26(32)33)15-22(23)28/h3-12,14-15H,13H2,1-2H3,(H,29,31)(H,32,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KQMUMZUQVWRMAE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.15328635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H22FNO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CC=C(C2=C1C=C(C=C2)C(=O)C(=O)NC3=C(C=C(C=C3)C(=O)O)F)C4=CC=CC=C4)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CC=C(C2=C1C=C(C=C2)C(=O)C(=O)NC3=C(C=C(C=C3)C(=O)O)F)C4=CC=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.15328635 33 0 0 0 0 0 0 0 1 -1